N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H24F2N6O2 — CID 995539

About N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 995539) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 995539
• Molecular Formula: C27H24F2N6O2
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5)c4C)c3n2)cc1
• InChI: InChI=1S/C27H24F2N6O2/c1-16-24(17(2)34(33-16)15-18-7-5-4-6-8-18)32-27(36)21-14-30-35-23(25(28)29)13-22(31-26(21)35)19-9-11-20(37-3)12-10-19/h4-14,25H,15H2,1-3H3,(H,32,36)
• InChIKey: RZCRZJLAALMUAC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 995539) is N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)Nc4c(C)nn(Cc5ccccc5)c4C)c3n2)cc1.

What is the InChIKey of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RZCRZJLAALMUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-16-24(17(2)34(33-16)15-18-7-5-4-6-8-18)32-27(36)21-14-30-35-23(25(28)29)13-22(31-26(21)35)19-9-11-20(37-3)12-10-19/h4-14,25H,15H2,1-3H3,(H,32,36).

What are the key properties of N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 502.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 995539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).