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

C22H20ClF3N6O2 — CID 1013101

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

3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1013101) has the molecular formula C22H20ClF3N6O2 and a molecular weight of 492.89 g/mol. Its IUPAC name is 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1013101
• Molecular Formula: C22H20ClF3N6O2
• Molecular Weight: 492.89 g/mol
• Exact Mass: 492.13
• IUPAC Name: 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3n2)cc1
• InChI: InChI=1S/C22H20ClF3N6O2/c1-12-14(11-31(3)28-12)10-30(2)21(33)19-18(23)20-27-16(13-5-7-15(34-4)8-6-13)9-17(22(24,25)26)32(20)29-19/h5-9,11H,10H2,1-4H3
• InChIKey: LMQVACPEALDOMF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 77.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.89
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1013101) is 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cn(C)nc4C)c(Cl)c3n2)cc1.

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

The InChIKey is LMQVACPEALDOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O2/c1-12-14(11-31(3)28-12)10-30(2)21(33)19-18(23)20-27-16(13-5-7-15(34-4)8-6-13)9-17(22(24,25)26)32(20)29-19/h5-9,11H,10H2,1-4H3.

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

3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 492.89 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1013101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).