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

C19H22ClF3N4O2 — CID 136742953

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

(5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 136742953) has the molecular formula C19H22ClF3N4O2 and a molecular weight of 430.86 g/mol. Its IUPAC name is (5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 136742953
• Molecular Formula: C19H22ClF3N4O2
• Molecular Weight: 430.86 g/mol
• Exact Mass: 430.14
• IUPAC Name: (5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F
• InChI: InChI=1S/C19H22ClF3N4O2/c1-4-10(2)24-18(28)16-15(20)17-25-13(11-5-7-12(29-3)8-6-11)9-14(19(21,22)23)27(17)26-16/h5-8,10,13-14,25H,4,9H2,1-3H3,(H,24,28)/t10-,13-,14+/m0/s1
• InChIKey: STQAOONVQUCQKU-LEWSCRJBSA-N
• XLogP: 4.73
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.86
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 136742953) is (5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is CC[C@H](C)NC(=O)c1nn2c(c1Cl)N[C@H](c1ccc(OC)cc1)C[C@@H]2C(F)(F)F.

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

The InChIKey is STQAOONVQUCQKU-LEWSCRJBSA-N. The full InChI is InChI=1S/C19H22ClF3N4O2/c1-4-10(2)24-18(28)16-15(20)17-25-13(11-5-7-12(29-3)8-6-11)9-14(19(21,22)23)27(17)26-16/h5-8,10,13-14,25H,4,9H2,1-3H3,(H,24,28)/t10-,13-,14+/m0/s1.

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

(5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 430.86 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-N-[(2S)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 136742953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).