N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H18BrClF2N6O2 — CID 19284458

About N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19284458) has the molecular formula C25H18BrClF2N6O2 and a molecular weight of 587.81 g/mol. Its IUPAC name is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19284458
• Molecular Formula: C25H18BrClF2N6O2
• Molecular Weight: 587.81 g/mol
• Exact Mass: 586.03
• IUPAC Name: N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3nn(Cc4ccc(Cl)cc4)cc3Br)c2n1
• InChI: InChI=1S/C25H18BrClF2N6O2/c1-37-21-5-3-2-4-16(21)19-10-20(22(28)29)35-24(31-19)17(11-30-35)25(36)32-23-18(26)13-34(33-23)12-14-6-8-15(27)9-7-14/h2-11,13,22H,12H2,1H3,(H,32,33,36)
• InChIKey: RKYYTKOWOXNYBY-UHFFFAOYSA-N
• XLogP: 6.26
• 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	587.81
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19284458) is N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)Nc3nn(Cc4ccc(Cl)cc4)cc3Br)c2n1.

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

The InChIKey is RKYYTKOWOXNYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClF2N6O2/c1-37-21-5-3-2-4-16(21)19-10-20(22(28)29)35-24(31-19)17(11-30-35)25(36)32-23-18(26)13-34(33-23)12-14-6-8-15(27)9-7-14/h2-11,13,22H,12H2,1H3,(H,32,33,36).

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

N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 587.81 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19284458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).