2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid

C19H17N3O3 — CID 19492142

IUPAC2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1nccc1C(=O)O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H17N3O3/c23-18(11-13-22-17(19(24)25)10-12-20-22)21-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,21,23)(H,24,25)
InChIKeyQREYWBIYRWSMNT-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.28
Rot. Bonds6

About 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid

2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid (PubChem CID 19492142) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid
PubChem CID19492142
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid
SMILESO=C(CCn1nccc1C(=O)O)Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H17N3O3/c23-18(11-13-22-17(19(24)25)10-12-20-22)21-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,21,23)(H,24,25)
InChIKeyQREYWBIYRWSMNT-UHFFFAOYSA-N
XLogP3.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-ethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492092
2-[3-[4-(diethylamino)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492024
2-[2-oxo-2-(pyridin-4-ylamino)ethyl]pyrazole-3-carboxylic acid
CID 19482824
2-[3-[[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492261
2-[3-oxo-3-[(1-propylbenzimidazol-2-yl)amino]propyl]pyrazole-3-carboxylic acid
CID 19492211
3-(5-methyl-4-nitropyrazol-1-yl)-N-(4-phenylphenyl)propanamide
CID 19568070
2-[3-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492028
2-[2-(4-ethylanilino)-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485417
3-amino-N-(4-phenylphenyl)propanamide;hydrochloride
CID 44769625
2-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492219
2-[3-[[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19493982
4-hydroxy-N-(4-phenylphenyl)butanamide
CID 79192454

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid?
The IUPAC name of 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid (CID 19492142) is 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid is O=C(CCn1nccc1C(=O)O)Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid?
The InChIKey is QREYWBIYRWSMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c23-18(11-13-22-17(19(24)25)10-12-20-22)21-16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-10,12H,11,13H2,(H,21,23)(H,24,25).
What are the key properties of 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid?
2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(4-phenylanilino)propyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19492142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).