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

C26H20ClF3N6O2 — CID 19464290

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

3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19464290) has the molecular formula C26H20ClF3N6O2 and a molecular weight of 540.93 g/mol. Its IUPAC name is 3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19464290
• Molecular Formula: C26H20ClF3N6O2
• Molecular Weight: 540.93 g/mol
• Exact Mass: 540.13
• IUPAC Name: 3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c(Cl)c3n2)c1
• InChI: InChI=1S/C26H20ClF3N6O2/c1-15-6-3-4-7-17(15)13-35-14-18(12-31-35)32-25(37)23-22(27)24-33-20(16-8-5-9-19(10-16)38-2)11-21(26(28,29)30)36(24)34-23/h3-12,14H,13H2,1-2H3,(H,32,37)
• InChIKey: AOHZEZRRUFVNGD-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.93
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19464290) is 3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cnn(Cc5ccccc5C)c4)c(Cl)c3n2)c1.

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

The InChIKey is AOHZEZRRUFVNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6O2/c1-15-6-3-4-7-17(15)13-35-14-18(12-31-35)32-25(37)23-22(27)24-33-20(16-8-5-9-19(10-16)38-2)11-21(26(28,29)30)36(24)34-23/h3-12,14H,13H2,1-2H3,(H,32,37).

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

3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 540.93 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-5-(3-methoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19464290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).