(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C25H21F3N6O3 — CID 996824

About (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 996824) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 996824
• Molecular Formula: C25H21F3N6O3
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.16
• IUPAC Name: (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(NCc1ccc(-n2cccn2)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2
• InChI: InChI=1S/C25H21F3N6O3/c26-25(27,28)22-11-18(16-4-7-20-21(10-16)37-14-36-20)31-23-12-19(32-34(22)23)24(35)29-13-15-2-5-17(6-3-15)33-9-1-8-30-33/h1-10,12,18,22,31H,11,13-14H2,(H,29,35)/t18-,22-/m1/s1
• InChIKey: NPMCNGVUMXXUES-XMSQKQJNSA-N
• XLogP: 4.39
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 996824) is (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

The canonical SMILES for (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccc(-n2cccn2)cc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc3c(c1)OCO3)N2.

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

The InChIKey is NPMCNGVUMXXUES-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c26-25(27,28)22-11-18(16-4-7-20-21(10-16)37-14-36-20)31-23-12-19(32-34(22)23)24(35)29-13-15-2-5-17(6-3-15)33-9-1-8-30-33/h1-10,12,18,22,31H,11,13-14H2,(H,29,35)/t18-,22-/m1/s1.

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

(5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 510.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7R)-5-(1,3-benzodioxol-5-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 996824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).