(5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H22ClF3N6O2 — CID 993918

About (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 993918) has the molecular formula C21H22ClF3N6O2 and a molecular weight of 482.89 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 993918
• Molecular Formula: C21H22ClF3N6O2
• Molecular Weight: 482.89 g/mol
• Exact Mass: 482.14
• IUPAC Name: (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3N2)cc1
• InChI: InChI=1S/C21H22ClF3N6O2/c1-11-13(10-30(2)28-11)9-26-20(32)18-17(22)19-27-15(12-4-6-14(33-3)7-5-12)8-16(21(23,24)25)31(19)29-18/h4-7,10,15-16,27H,8-9H2,1-3H3,(H,26,32)/t15-,16-/m1/s1
• InChIKey: VVRFPZGMAOIQBS-HZPDHXFCSA-N
• XLogP: 4.18
• TPSA: 86.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.89
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 993918) is (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCc4cn(C)nc4C)c(Cl)c3N2)cc1.

What is the InChIKey of (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is VVRFPZGMAOIQBS-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H22ClF3N6O2/c1-11-13(10-30(2)28-11)9-26-20(32)18-17(22)19-27-15(12-4-6-14(33-3)7-5-12)8-16(21(23,24)25)31(19)29-18/h4-7,10,15-16,27H,8-9H2,1-3H3,(H,26,32)/t15-,16-/m1/s1.

What are the key properties of (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?

(5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 482.89 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 993918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).