tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

C36H39ClN8O8S — CID 157251911

About tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate

tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (PubChem CID 157251911) has the molecular formula C36H39ClN8O8S and a molecular weight of 779.28 g/mol. Its IUPAC name is tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
• PubChem CID: 157251911
• Molecular Formula: C36H39ClN8O8S
• Molecular Weight: 779.28 g/mol
• Exact Mass: 778.23
• IUPAC Name: tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=O)cnn12)C1CC1.COC(=O)c1ccc(-c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=O)c3n2)s1
• InChI: InChI=1S/C21H22N4O5S.C15H17ClN4O3/c1-21(2,3)30-20(28)24(13-5-6-13)17-9-14(15-7-8-16(31-15)19(27)29-4)23-18-12(11-26)10-22-25(17)18;1-15(2,3)23-14(22)19(10-4-5-10)12-6-11(16)18-13-9(8-21)7-17-20(12)13/h7-11,13H,5-6H2,1-4H3;6-8,10H,4-5H2,1-3H3
• InChIKey: AWLCUKCJENQBCD-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 179.90 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	779.28
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?

The IUPAC name of tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate (CID 157251911) is tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate.

What is the SMILES notation for tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?

The canonical SMILES for tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is CC(C)(C)OC(=O)N(c1cc(Cl)nc2c(C=O)cnn12)C1CC1.COC(=O)c1ccc(-c2cc(N(C(=O)OC(C)(C)C)C3CC3)n3ncc(C=O)c3n2)s1.

What is the InChIKey of tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?

The InChIKey is AWLCUKCJENQBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S.C15H17ClN4O3/c1-21(2,3)30-20(28)24(13-5-6-13)17-9-14(15-7-8-16(31-15)19(27)29-4)23-18-12(11-26)10-22-25(17)18;1-15(2,3)23-14(22)19(10-4-5-10)12-6-11(16)18-13-9(8-21)7-17-20(12)13/h7-11,13H,5-6H2,1-4H3;6-8,10H,4-5H2,1-3H3.

What are the key properties of tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate?

tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate has a molecular weight of 779.28 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(5-chloro-3-formylpyrazolo[1,5-a]pyrimidin-7-yl)-N-cyclopropylcarbamate;methyl 5-[7-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-formylpyrazolo[1,5-a]pyrimidin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 157251911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).