2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

C22H18F2N6O2S — CID 122639797

IUPAC2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1nc2cc(NC(=O)N3CCn4nc(-c5ccc(F)c(F)c5)c(C(N)=O)c4C3)ccc2s1
InChIInChI=1S/C22H18F2N6O2S/c1-11-26-16-9-13(3-5-18(16)33-11)27-22(32)29-6-7-30-17(10-29)19(21(25)31)20(28-30)12-2-4-14(23)15(24)8-12/h2-5,8-9H,6-7,10H2,1H3,(H2,25,31)(H,27,32)
InChIKeyRPHYMXOBUNAEMW-UHFFFAOYSA-N
MW468.49 g/mol
LogP3.89
Rot. Bonds3

About 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide

2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (PubChem CID 122639797) has the molecular formula C22H18F2N6O2S and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
PubChem CID122639797
Molecular FormulaC22H18F2N6O2S
Molecular Weight468.49 g/mol
Exact Mass468.12
IUPAC Name2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide
SMILESCc1nc2cc(NC(=O)N3CCn4nc(-c5ccc(F)c(F)c5)c(C(N)=O)c4C3)ccc2s1
InChIInChI=1S/C22H18F2N6O2S/c1-11-26-16-9-13(3-5-18(16)33-11)27-22(32)29-6-7-30-17(10-29)19(21(25)31)20(28-30)12-2-4-14(23)15(24)8-12/h2-5,8-9H,6-7,10H2,1H3,(H2,25,31)(H,27,32)
InChIKeyRPHYMXOBUNAEMW-UHFFFAOYSA-N
XLogP3.89
TPSA106.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide with MolForge

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-(2-phenyl-1,3-benzothiazol-5-yl)pyrazole-5-carboxamide
CID 165414909
US9598423, Example 225
CID 118085577
US9598423, Example A53
CID 118085696
US9598423, Example 240
CID 122639752
US9598423, Example 228
CID 122639866
US9598423, Example 241
CID 122650837
US9598423, Example A56
CID 122650906
US9598423, Example 235
CID 122650978
2-[4-[4-(6-Fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049093
2-[4-[4-(5-Fluoro-1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 137049173
US9598423, Example 149
CID 118069246
US9598423, Example 252
CID 122639799

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The IUPAC name of 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide (CID 122639797) is 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is Cc1nc2cc(NC(=O)N3CCn4nc(-c5ccc(F)c(F)c5)c(C(N)=O)c4C3)ccc2s1.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
The InChIKey is RPHYMXOBUNAEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2S/c1-11-26-16-9-13(3-5-18(16)33-11)27-22(32)29-6-7-30-17(10-29)19(21(25)31)20(28-30)12-2-4-14(23)15(24)8-12/h2-5,8-9H,6-7,10H2,1H3,(H2,25,31)(H,27,32).
What are the key properties of 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide?
2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide has a molecular weight of 468.49 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-N-(2-methyl-1,3-benzothiazol-5-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-3,5-dicarboxamide is sourced from PubChem (CID 122639797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).