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

C27H26ClF3N6O3 — CID 2167025

IUPAC(5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)n(Cc5ccc(Cl)cc5)n4)cc3N2)cc1OC
InChIInChI=1S/C27H26ClF3N6O3/c1-15-10-24(35-36(15)14-16-4-7-18(28)8-5-16)33-26(38)20-13-25-32-19(12-23(27(29,30)31)37(25)34-20)17-6-9-21(39-2)22(11-17)40-3/h4-11,13,19,23,32H,12,14H2,1-3H3,(H,33,35,38)/t19-,23-/m0/s1
InChIKeyKEKQIPKNGNHZGT-CVDCTZTESA-N
MW574.99 g/mol
LogP6.02
Rot. Bonds7

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

(5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 2167025) has the molecular formula C27H26ClF3N6O3 and a molecular weight of 574.99 g/mol. Its IUPAC name is (5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID2167025
Molecular FormulaC27H26ClF3N6O3
Molecular Weight574.99 g/mol
Exact Mass574.17
IUPAC Name(5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4cc(C)n(Cc5ccc(Cl)cc5)n4)cc3N2)cc1OC
InChIInChI=1S/C27H26ClF3N6O3/c1-15-10-24(35-36(15)14-16-4-7-18(28)8-5-16)33-26(38)20-13-25-32-19(12-23(27(29,30)31)37(25)34-20)17-6-9-21(39-2)22(11-17)40-3/h4-11,13,19,23,32H,12,14H2,1-3H3,(H,33,35,38)/t19-,23-/m0/s1
InChIKeyKEKQIPKNGNHZGT-CVDCTZTESA-N
XLogP6.02
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.99
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(5S,7S)-5-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1126960
N-(3-chloro-4-methylphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 4608746
(5R,7S)-N-(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853509
(5S,7R)-N-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852956
5-(3,4-dimethoxyphenyl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2964172
(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
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2984476
(5S,7S)-5-(3,4-dimethoxyphenyl)-N-(2,3-dimethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136853515
(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
(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)-N-(4-chlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136852938

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of (5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 2167025) is (5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for (5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for (5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-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)Nc4cc(C)n(Cc5ccc(Cl)cc5)n4)cc3N2)cc1OC.
What is the InChIKey of (5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is KEKQIPKNGNHZGT-CVDCTZTESA-N. The full InChI is InChI=1S/C27H26ClF3N6O3/c1-15-10-24(35-36(15)14-16-4-7-18(28)8-5-16)33-26(38)20-13-25-32-19(12-23(27(29,30)31)37(25)34-20)17-6-9-21(39-2)22(11-17)40-3/h4-11,13,19,23,32H,12,14H2,1-3H3,(H,33,35,38)/t19-,23-/m0/s1.
What are the key properties of (5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
(5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 574.99 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 2167025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).