3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline

C50H48Cl2N8O3 — CID 158320281

IUPAC3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline
SMILESNc1ccccc1C1CCCCC1.O=C(Nc1ccccc1C1CCCCC1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1.O=C(O)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C25H23ClN4O.C13H8ClN3O2.C12H17N/c26-19-10-6-9-18(15-19)21-16-27-30-14-13-23(28-24(21)30)25(31)29-22-12-5-4-11-20(22)17-7-2-1-3-8-17;14-9-3-1-2-8(6-9)10-7-15-17-5-4-11(13(18)19)16-12(10)17;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-6,9-17H,1-3,7-8H2,(H,29,31);1-7H,(H,18,19);4-5,8-10H,1-3,6-7,13H2
InChIKeyGOTKPDJKDXWJEV-UHFFFAOYSA-N
MW879.89 g/mol
LogP12.41
Rot. Bonds7

About 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline

3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline (PubChem CID 158320281) has the molecular formula C50H48Cl2N8O3 and a molecular weight of 879.89 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline.

Molecular Properties

Compound Name3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline
PubChem CID158320281
Molecular FormulaC50H48Cl2N8O3
Molecular Weight879.89 g/mol
Exact Mass878.32
IUPAC Name3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline
SMILESNc1ccccc1C1CCCCC1.O=C(Nc1ccccc1C1CCCCC1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1.O=C(O)c1ccn2ncc(-c3cccc(Cl)c3)c2n1
InChIInChI=1S/C25H23ClN4O.C13H8ClN3O2.C12H17N/c26-19-10-6-9-18(15-19)21-16-27-30-14-13-23(28-24(21)30)25(31)29-22-12-5-4-11-20(22)17-7-2-1-3-8-17;14-9-3-1-2-8(6-9)10-7-15-17-5-4-11(13(18)19)16-12(10)17;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-6,9-17H,1-3,7-8H2,(H,29,31);1-7H,(H,18,19);4-5,8-10H,1-3,6-7,13H2
InChIKeyGOTKPDJKDXWJEV-UHFFFAOYSA-N
XLogP12.41
TPSA152.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.89
LogP ≤ 512.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

US10030027, Example 143B
CID 129242937
5-(4-Chlorophenyl)-7-[4-(2-pyridyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 10252390
4-[[5-(4-Chlorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-1-methylpyrazole-5-carboxylic acid
CID 19406259
3-chloro-N-[(4-chlorophenyl)methyl]-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide;3-chloro-5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 157358783
2-Chloropyridin-3-amine;5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 162621693
6-Phenyl-5-(4-{[4-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}phenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 25189615
3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628251
3-(3-chlorophenyl)-N-[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628254
2-[Carboxymethyl-[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid
CID 58628265
Sodium 2-[[1-[2-[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetate
CID 58628315
2-[[1-[2-[[3-(3-Chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]amino]phenyl]piperidin-4-yl]amino]acetic acid
CID 58628316
3-(3-chlorophenyl)-N-[2-(hydroxymethyl)phenyl]pyrazolo[1,5-a]pyrimidine-5-carboxamide
CID 58628324

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline?
The IUPAC name of 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline (CID 158320281) is 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline.
What is the SMILES notation for 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline?
The canonical SMILES for 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline is Nc1ccccc1C1CCCCC1.O=C(Nc1ccccc1C1CCCCC1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1.O=C(O)c1ccn2ncc(-c3cccc(Cl)c3)c2n1.
What is the InChIKey of 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline?
The InChIKey is GOTKPDJKDXWJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O.C13H8ClN3O2.C12H17N/c26-19-10-6-9-18(15-19)21-16-27-30-14-13-23(28-24(21)30)25(31)29-22-12-5-4-11-20(22)17-7-2-1-3-8-17;14-9-3-1-2-8(6-9)10-7-15-17-5-4-11(13(18)19)16-12(10)17;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h4-6,9-17H,1-3,7-8H2,(H,29,31);1-7H,(H,18,19);4-5,8-10H,1-3,6-7,13H2.
What are the key properties of 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline?
3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline has a molecular weight of 879.89 g/mol, XLogP of 12.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-N-(2-cyclohexylphenyl)pyrazolo[1,5-a]pyrimidine-5-carboxamide;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-cyclohexylaniline is sourced from PubChem (CID 158320281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).