benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide

C112H95F9N30O12 — CID 158489208

About benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide

benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide (PubChem CID 158489208) has the molecular formula C112H95F9N30O12 and a molecular weight of 2224.17 g/mol. Its IUPAC name is benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide
• PubChem CID: 158489208
• Molecular Formula: C112H95F9N30O12
• Molecular Weight: 2224.17 g/mol
• Exact Mass: 2222.76
• IUPAC Name: benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)OCc3ccccc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3cc(F)cc(F)c3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3cccc(F)c3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3cccc(OC(F)(F)F)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccccc3F)nc12
• InChI: InChI=1S/C23H19F3N6O3.C23H22N6O3.C22H17F3N6O2.C22H18F2N6O2.C22H19FN6O2/c1-12-14(9-20(33)28-12)7-15-11-27-32-19(29-16-5-6-16)10-18(30-21(15)32)31-22(34)13-3-2-4-17(8-13)35-23(24,25)26;1-14-16(10-21(30)25-14)9-17-12-24-29-20(26-18-7-8-18)11-19(27-22(17)29)28-23(31)32-13-15-5-3-2-4-6-15;1-10-11(5-19(32)27-10)4-12-9-26-31-18(28-14-2-3-14)8-17(29-21(12)31)30-22(33)15-6-13(23)7-16(24)20(15)25;1-11-12(8-19(31)26-11)7-13-10-25-30-18(27-14-5-6-14)9-17(28-21(13)30)29-22(32)15-3-2-4-16(23)20(15)24;1-12-13(9-20(30)25-12)8-14-11-24-29-19(26-15-6-7-15)10-18(27-21(14)29)28-22(31)16-4-2-3-5-17(16)23/h2-4,7-8,10-11,16,29H,1,5-6,9H2,(H,28,33)(H,30,31,34);2-6,9,11-12,18,26H,1,7-8,10,13H2,(H,25,30)(H,27,28,31);4,6-9,14,28H,1-3,5H2,(H,27,32)(H,29,30,33);2-4,7,9-10,14,27H,1,5-6,8H2,(H,26,31)(H,28,29,32);2-5,8,10-11,15,26H,1,6-7,9H2,(H,25,30)(H,27,28,31)/b14-7+;16-9+;11-4+;12-7+;13-8+
• InChIKey: HIMHKTRQAFDILD-OHSMTCTOSA-N
• XLogP: 17.09
• TPSA: 520.56 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2224.17
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide?

The IUPAC name of benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide (CID 158489208) is benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide.

What is the SMILES notation for benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide?

The canonical SMILES for benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)OCc3ccccc3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3cc(F)cc(F)c3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3cccc(F)c3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3cccc(OC(F)(F)F)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC(=O)c3ccccc3F)nc12.

What is the InChIKey of benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide?

The InChIKey is HIMHKTRQAFDILD-OHSMTCTOSA-N. The full InChI is InChI=1S/C23H19F3N6O3.C23H22N6O3.C22H17F3N6O2.C22H18F2N6O2.C22H19FN6O2/c1-12-14(9-20(33)28-12)7-15-11-27-32-19(29-16-5-6-16)10-18(30-21(15)32)31-22(34)13-3-2-4-17(8-13)35-23(24,25)26;1-14-16(10-21(30)25-14)9-17-12-24-29-20(26-18-7-8-18)11-19(27-22(17)29)28-23(31)32-13-15-5-3-2-4-6-15;1-10-11(5-19(32)27-10)4-12-9-26-31-18(28-14-2-3-14)8-17(29-21(12)31)30-22(33)15-6-13(23)7-16(24)20(15)25;1-11-12(8-19(31)26-11)7-13-10-25-30-18(27-14-5-6-14)9-17(28-21(13)30)29-22(32)15-3-2-4-16(23)20(15)24;1-12-13(9-20(30)25-12)8-14-11-24-29-19(26-15-6-7-15)10-18(27-21(14)29)28-22(31)16-4-2-3-5-17(16)23/h2-4,7-8,10-11,16,29H,1,5-6,9H2,(H,28,33)(H,30,31,34);2-6,9,11-12,18,26H,1,7-8,10,13H2,(H,25,30)(H,27,28,31);4,6-9,14,28H,1-3,5H2,(H,27,32)(H,29,30,33);2-4,7,9-10,14,27H,1,5-6,8H2,(H,26,31)(H,28,29,32);2-5,8,10-11,15,26H,1,6-7,9H2,(H,25,30)(H,27,28,31)/b14-7+;16-9+;11-4+;12-7+;13-8+.

What are the key properties of benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide?

benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide has a molecular weight of 2224.17 g/mol, XLogP of 17.09, 27 rotatable bonds, 15 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]carbamate;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3-difluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-2,3,5-trifluorobenzamide;N-[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 158489208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).