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

C23H22ClF3N4O2 — CID 3133955

IUPAC3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NC(C)c4ccccc4)c(Cl)c3N2)cc1
InChIInChI=1S/C23H22ClF3N4O2/c1-13(14-6-4-3-5-7-14)28-22(32)20-19(24)21-29-17(15-8-10-16(33-2)11-9-15)12-18(23(25,26)27)31(21)30-20/h3-11,13,17-18,29H,12H2,1-2H3,(H,28,32)
InChIKeySNHDYHLIIMHQCQ-UHFFFAOYSA-N
MW478.90 g/mol
LogP5.70
Rot. Bonds5

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

3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 3133955) has the molecular formula C23H22ClF3N4O2 and a molecular weight of 478.90 g/mol. Its IUPAC name is 3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID3133955
Molecular FormulaC23H22ClF3N4O2
Molecular Weight478.90 g/mol
Exact Mass478.14
IUPAC Name3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NC(C)c4ccccc4)c(Cl)c3N2)cc1
InChIInChI=1S/C23H22ClF3N4O2/c1-13(14-6-4-3-5-7-14)28-22(32)20-19(24)21-29-17(15-8-10-16(33-2)11-9-15)12-18(23(25,26)27)31(21)30-20/h3-11,13,17-18,29H,12H2,1-2H3,(H,28,32)
InChIKeySNHDYHLIIMHQCQ-UHFFFAOYSA-N
XLogP5.70
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R,7S)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833628
(5R,7R)-3-chloro-5-phenyl-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136833630
(5R,7R)-3-chloro-5-(4-fluorophenyl)-N-[(1R)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772297
(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
(5R,7S)-N-[(2R)-butan-2-yl]-3-chloro-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136801383
(5R,7R)-3-chloro-5-(furan-2-yl)-N-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 136772251
(5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013902
3-chloro-5-(4-methoxyphenyl)-N-(2-methylsulfanylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 2884879
(5R,7S)-3-chloro-5-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1013880
(5R,7R)-3-chloro-5-(4-methoxyphenyl)-N-naphthalen-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1127789
(5R,7R)-3-chloro-N-[(4-methoxyphenyl)methyl]-5-(4-methylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1265325
(5R,7R)-3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(4-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 993918

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 3133955) is 3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)NC(C)c4ccccc4)c(Cl)c3N2)cc1.
What is the InChIKey of 3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is SNHDYHLIIMHQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O2/c1-13(14-6-4-3-5-7-14)28-22(32)20-19(24)21-29-17(15-8-10-16(33-2)11-9-15)12-18(23(25,26)27)31(21)30-20/h3-11,13,17-18,29H,12H2,1-2H3,(H,28,32).
What are the key properties of 3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 478.90 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(4-methoxyphenyl)-N-(1-phenylethyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 3133955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).