N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C26H21ClF2N6O — CID 995432

About N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 995432) has the molecular formula C26H21ClF2N6O and a molecular weight of 506.94 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 995432
• Molecular Formula: C26H21ClF2N6O
• Molecular Weight: 506.94 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12
• InChI: InChI=1S/C26H21ClF2N6O/c1-15-23(16(2)34(33-15)14-18-10-6-7-11-20(18)27)32-26(36)19-13-30-35-22(24(28)29)12-21(31-25(19)35)17-8-4-3-5-9-17/h3-13,24H,14H2,1-2H3,(H,32,36)
• InChIKey: PBYHEKWGOJYOON-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.94
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 995432) is N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)c1cnn2c(C(F)F)cc(-c3ccccc3)nc12.

What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is PBYHEKWGOJYOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF2N6O/c1-15-23(16(2)34(33-15)14-18-10-6-7-11-20(18)27)32-26(36)19-13-30-35-22(24(28)29)12-21(31-25(19)35)17-8-4-3-5-9-17/h3-13,24H,14H2,1-2H3,(H,32,36).

What are the key properties of N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 506.94 g/mol, XLogP of 6.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 995432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).