3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H22ClF3N4O2 — CID 68960021

IUPAC3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC4CCCCC4)c(Cl)c3n2)cc1
InChIInChI=1S/C22H22ClF3N4O2/c1-32-15-9-7-14(8-10-15)16-11-17(22(24,25)26)30-20(28-16)18(23)19(29-30)21(31)27-12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,27,31)
InChIKeyYUMNGHRLEFUOKI-UHFFFAOYSA-N
MW466.89 g/mol
LogP5.39
Rot. Bonds5

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

3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 68960021) has the molecular formula C22H22ClF3N4O2 and a molecular weight of 466.89 g/mol. Its IUPAC name is 3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID68960021
Molecular FormulaC22H22ClF3N4O2
Molecular Weight466.89 g/mol
Exact Mass466.14
IUPAC Name3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC4CCCCC4)c(Cl)c3n2)cc1
InChIInChI=1S/C22H22ClF3N4O2/c1-32-15-9-7-14(8-10-15)16-11-17(22(24,25)26)30-20(28-16)18(23)19(29-30)21(31)27-12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,27,31)
InChIKeyYUMNGHRLEFUOKI-UHFFFAOYSA-N
XLogP5.39
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.89
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2,3-dichlorophenyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3124876
3-chloro-N-cyclopropyl-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464292
3-chloro-5-(4-methoxyphenyl)-N-pyridin-3-yl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113814
3-chloro-5-(3-methoxyphenyl)-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464526
N-butyl-3-chloro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464528
3-chloro-N-(2-hydroxyphenyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464255
3-chloro-5-(3-methoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19464350
N-benzyl-3-chloro-5-(4-chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3791839
3-chloro-N,5-bis(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1113891
[3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122889
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122872
[3-chloro-5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-[(2S,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 7122873

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of 3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 68960021) is 3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for 3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCC4CCCCC4)c(Cl)c3n2)cc1.
What is the InChIKey of 3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is YUMNGHRLEFUOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O2/c1-32-15-9-7-14(8-10-15)16-11-17(22(24,25)26)30-20(28-16)18(23)19(29-30)21(31)27-12-13-5-3-2-4-6-13/h7-11,13H,2-6,12H2,1H3,(H,27,31).
What are the key properties of 3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?
3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 466.89 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclohexylmethyl)-5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 68960021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).