3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid

C27H24N6O3 — CID 69398607

IUPAC3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(C(=O)N(c2nn(-c3ccc(-c4cc5ncccn5n4)cc3)cc2C(=O)O)C(C)C)cc1
InChIInChI=1S/C27H24N6O3/c1-17(2)33(26(34)20-7-5-18(3)6-8-20)25-22(27(35)36)16-32(30-25)21-11-9-19(10-12-21)23-15-24-28-13-4-14-31(24)29-23/h4-17H,1-3H3,(H,35,36)
InChIKeyWHCGCNMWGQSGBV-UHFFFAOYSA-N
MW480.53 g/mol
LogP4.64
Rot. Bonds6

About 3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid

3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid (PubChem CID 69398607) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
PubChem CID69398607
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC Name3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
SMILESCc1ccc(C(=O)N(c2nn(-c3ccc(-c4cc5ncccn5n4)cc3)cc2C(=O)O)C(C)C)cc1
InChIInChI=1S/C27H24N6O3/c1-17(2)33(26(34)20-7-5-18(3)6-8-20)25-22(27(35)36)16-32(30-25)21-11-9-19(10-12-21)23-15-24-28-13-4-14-31(24)29-23/h4-17H,1-3H3,(H,35,36)
InChIKeyWHCGCNMWGQSGBV-UHFFFAOYSA-N
XLogP4.64
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
CID 69434514
1-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198466
N-(2,5-dimethylphenyl)-N-propan-2-yl-4-pyrazol-1-ylbenzamide
CID 56501711
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate
CID 69399686
3-[(2-cyclohexylacetyl)-propan-2-ylamino]-5-ethyl-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
CID 69418135
1-(4-imidazo[1,2-a]pyrazin-2-ylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 71198605
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(1-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylic acid
CID 69363158
1-[4-(8-aminoimidazo[1,2-a]pyridin-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69400851
1-[4-[6-(hydroxymethyl)-2-pyridinyl]phenyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylic acid
CID 69399295
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(7-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylate
CID 71198581
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-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid (CID 69398607) is 3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid is Cc1ccc(C(=O)N(c2nn(-c3ccc(-c4cc5ncccn5n4)cc3)cc2C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
The InChIKey is WHCGCNMWGQSGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-17(2)33(26(34)20-7-5-18(3)6-8-20)25-22(27(35)36)16-32(30-25)21-11-9-19(10-12-21)23-15-24-28-13-4-14-31(24)29-23/h4-17H,1-3H3,(H,35,36).
What are the key properties of 3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid?
3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid has a molecular weight of 480.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)-propan-2-ylamino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 69398607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).