1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

C15H17N3O3 — CID 19504430

IUPAC1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)C(C)n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C15H17N3O3/c1-9-6-10(2)8-12(7-9)16-14(19)11(3)18-5-4-13(17-18)15(20)21/h4-8,11H,1-3H3,(H,16,19)(H,20,21)
InChIKeyBGIGAGOAWHHTOD-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.40
Rot. Bonds4

About 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid

1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (PubChem CID 19504430) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
PubChem CID19504430
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
SMILESCc1cc(C)cc(NC(=O)C(C)n2ccc(C(=O)O)n2)c1
InChIInChI=1S/C15H17N3O3/c1-9-6-10(2)8-12(7-9)16-14(19)11(3)18-5-4-13(17-18)15(20)21/h4-8,11H,1-3H3,(H,16,19)(H,20,21)
InChIKeyBGIGAGOAWHHTOD-UHFFFAOYSA-N
XLogP2.40
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[3-(3,5-dimethylphenoxy)-5-nitroanilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506175
1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504555
1-[(2S)-1-(3-chloro-4-methylanilino)-1-oxopropan-2-yl]-N-(3-chloro-4-methylphenyl)pyrazole-3-carboxamide
CID 29097720
1-[1-[[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506246
1-[1-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506283
1-[1-[3-[(4-chloropyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506189
1-[1-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504445
1-[1-[(1-benzyl-1,2,4-triazol-3-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506267
1-[1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504520
1-[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504490
1-[1-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19624339
1-[1-[[3,5-dimethyl-1-(naphthalen-1-ylmethyl)pyrazol-4-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19504517

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid (CID 19504430) is 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is Cc1cc(C)cc(NC(=O)C(C)n2ccc(C(=O)O)n2)c1.
What is the InChIKey of 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
The InChIKey is BGIGAGOAWHHTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-9-6-10(2)8-12(7-9)16-14(19)11(3)18-5-4-13(17-18)15(20)21/h4-8,11H,1-3H3,(H,16,19)(H,20,21).
What are the key properties of 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid?
1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19504430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).