(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

C23H22ClF3N4O4 — CID 1223469

IUPAC(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc(OC)c1OC
InChIInChI=1S/C23H22ClF3N4O4/c1-33-17-8-14(9-18(34-2)21(17)35-3)28-22(32)16-11-20-29-15(12-4-6-13(24)7-5-12)10-19(23(25,26)27)31(20)30-16/h4-9,11,15,19,29H,10H2,1-3H3,(H,28,32)/t15-,19-/m0/s1
InChIKeyWZLHRIHUNVCLTQ-KXBFYZLASA-N
MW510.90 g/mol
LogP5.47
Rot. Bonds6

About (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1223469) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID1223469
Molecular FormulaC23H22ClF3N4O4
Molecular Weight510.90 g/mol
Exact Mass510.13
IUPAC Name(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc(OC)c1OC
InChIInChI=1S/C23H22ClF3N4O4/c1-33-17-8-14(9-18(34-2)21(17)35-3)28-22(32)16-11-20-29-15(12-4-6-13(24)7-5-12)10-19(23(25,26)27)31(20)30-16/h4-9,11,15,19,29H,10H2,1-3H3,(H,28,32)/t15-,19-/m0/s1
InChIKeyWZLHRIHUNVCLTQ-KXBFYZLASA-N
XLogP5.47
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(5S,7R)-N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853401
N-(3-chloro-4-methoxyphenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3625074
(5R,7R)-N-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852938
(5R,7R)-N-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136726970
(5R,7R)-5-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853394
(5S,7S)-N,5-bis(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 135878988
(5S,7R)-5-(furan-2-yl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1165791
(5S,7S)-N-(3-chloro-4-methoxyphenyl)-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853318
(5S,7S)-5-(4-bromophenyl)-N-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 994694
N-(3-chlorophenyl)-5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4197987
(5R,7S)-N-(2,5-dichlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852944
(5R,7S)-5-(4-chlorophenyl)-N-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1367977

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1223469) is (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1cc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccc(Cl)cc2)N3)cc(OC)c1OC.
What is the InChIKey of (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is WZLHRIHUNVCLTQ-KXBFYZLASA-N. The full InChI is InChI=1S/C23H22ClF3N4O4/c1-33-17-8-14(9-18(34-2)21(17)35-3)28-22(32)16-11-20-29-15(12-4-6-13(24)7-5-12)10-19(23(25,26)27)31(20)30-16/h4-9,11,15,19,29H,10H2,1-3H3,(H,28,32)/t15-,19-/m0/s1.
What are the key properties of (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 510.90 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-5-(4-chlorophenyl)-7-(trifluoromethyl)-N-(3,4,5-trimethoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1223469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).