(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C21H17Cl2F3N4O — CID 1127650

IUPAC(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C21H17Cl2F3N4O/c22-14-7-6-13(8-15(14)23)16-9-18(21(24,25)26)30-19(28-16)10-17(29-30)20(31)27-11-12-4-2-1-3-5-12/h1-8,10,16,18,28H,9,11H2,(H,27,31)/t16-,18-/m1/s1
InChIKeyBCJOQKZBYLZDQK-SJLPKXTDSA-N
MW469.29 g/mol
LogP5.78
Rot. Bonds4

About (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1127650) has the molecular formula C21H17Cl2F3N4O and a molecular weight of 469.29 g/mol. Its IUPAC name is (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1127650
Molecular FormulaC21H17Cl2F3N4O
Molecular Weight469.29 g/mol
Exact Mass468.07
IUPAC Name(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2
InChIInChI=1S/C21H17Cl2F3N4O/c22-14-7-6-13(8-15(14)23)16-9-18(21(24,25)26)30-19(28-16)10-17(29-30)20(31)27-11-12-4-2-1-3-5-12/h1-8,10,16,18,28H,9,11H2,(H,27,31)/t16-,18-/m1/s1
InChIKeyBCJOQKZBYLZDQK-SJLPKXTDSA-N
XLogP5.78
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.29
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,7R)-5-(3,4-dichlorophenyl)-N-(2-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1014060
(5R,7S)-N-benzyl-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013865
(5R,7R)-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126619
(5R,7S)-5-(3,4-dichlorophenyl)-N-(thiophen-2-ylmethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127660
(5S,7S)-5-(3,4-dichlorophenyl)-N-(2-methylpropyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013615
(5S,7R)-5-(3,4-dichlorophenyl)-N-(2-methoxyethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2266482
1-benzyl-3-[[(5R,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]thiourea
CID 136737204
(4-benzylpiperazin-1-yl)-[(5R,7R)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 1368613
(5S,7R)-5-(3,4-dichlorophenyl)-N-propan-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013737
5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133897
5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3133809
(4-benzylpiperazin-4-ium-1-yl)-[5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
CID 3711406

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1127650) is (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCc1ccccc1)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(Cl)c(Cl)c1)N2.
What is the InChIKey of (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is BCJOQKZBYLZDQK-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H17Cl2F3N4O/c22-14-7-6-13(8-15(14)23)16-9-18(21(24,25)26)30-19(28-16)10-17(29-30)20(31)27-11-12-4-2-1-3-5-12/h1-8,10,16,18,28H,9,11H2,(H,27,31)/t16-,18-/m1/s1.
What are the key properties of (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 469.29 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-N-benzyl-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1127650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).