3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid

C29H30N8O3 — CID 69434514

IUPAC3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCC1CCC(C(=O)N(Cc2nccn2C)c2nn(-c3ccc(-c4cc5ncccn5n4)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C29H30N8O3/c1-19-4-6-21(7-5-19)28(38)35(18-26-31-13-15-34(26)2)27-23(29(39)40)17-37(33-27)22-10-8-20(9-11-22)24-16-25-30-12-3-14-36(25)32-24/h3,8-17,19,21H,4-7,18H2,1-2H3,(H,39,40)
InChIKeyIOTGLODXIZSCTL-UHFFFAOYSA-N
MW538.61 g/mol
LogP4.37
Rot. Bonds7

About 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid (PubChem CID 69434514) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
PubChem CID69434514
Molecular FormulaC29H30N8O3
Molecular Weight538.61 g/mol
Exact Mass538.24
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCC1CCC(C(=O)N(Cc2nccn2C)c2nn(-c3ccc(-c4cc5ncccn5n4)cc3)cc2C(=O)O)CC1
InChIInChI=1S/C29H30N8O3/c1-19-4-6-21(7-5-19)28(38)35(18-26-31-13-15-34(26)2)27-23(29(39)40)17-37(33-27)22-10-8-20(9-11-22)24-16-25-30-12-3-14-36(25)32-24/h3,8-17,19,21H,4-7,18H2,1-2H3,(H,39,40)
InChIKeyIOTGLODXIZSCTL-UHFFFAOYSA-N
XLogP4.37
TPSA123.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
CID 69435881
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate
CID 69399686
1-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198466
3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
CID 69398607
1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69399295
1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69400851
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(7-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylate
CID 71198581
1-(4-ethylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 11524103
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
CID 69363158
1-(4-furo[3,2-c]pyridin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69433259
1-(4-furo[3,2-b]pyridin-5-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198465
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]pyrazole-4-carboxylic acid
CID 69434416

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid (CID 69434514) is 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid is CC1CCC(C(=O)N(Cc2nccn2C)c2nn(-c3ccc(-c4cc5ncccn5n4)cc3)cc2C(=O)O)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is IOTGLODXIZSCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-19-4-6-21(7-5-19)28(38)35(18-26-31-13-15-34(26)2)27-23(29(39)40)17-37(33-27)22-10-8-20(9-11-22)24-16-25-30-12-3-14-36(25)32-24/h3,8-17,19,21H,4-7,18H2,1-2H3,(H,39,40).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 538.61 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 69434514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).