N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C27H21BrClF3N6O2 — CID 19464390

About N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464390) has the molecular formula C27H21BrClF3N6O2 and a molecular weight of 633.86 g/mol. Its IUPAC name is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19464390
• Molecular Formula: C27H21BrClF3N6O2
• Molecular Weight: 633.86 g/mol
• Exact Mass: 632.05
• IUPAC Name: N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cn5nc(C)c(Br)c5C)c4)c(Cl)c3n2)c1
• InChI: InChI=1S/C27H21BrClF3N6O2/c1-14-22(28)15(2)37(35-14)13-16-6-4-8-18(10-16)33-26(39)24-23(29)25-34-20(17-7-5-9-19(11-17)40-3)12-21(27(30,31)32)38(25)36-24/h4-12H,13H2,1-3H3,(H,33,39)
• InChIKey: SFKIKBJTNXASPQ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.86
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464390) is N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cn5nc(C)c(Br)c5C)c4)c(Cl)c3n2)c1.

What is the InChIKey of N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is SFKIKBJTNXASPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClF3N6O2/c1-14-22(28)15(2)37(35-14)13-16-6-4-8-18(10-16)33-26(39)24-23(29)25-34-20(17-7-5-9-19(11-17)40-3)12-21(27(30,31)32)38(25)36-24/h4-12H,13H2,1-3H3,(H,33,39).

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

N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 633.86 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).