1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid

C20H19N3O3 — CID 56714980

IUPAC1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid
SMILESCC(C)(C(N)=O)c1ccc(-n2cc(C(=O)O)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O3/c1-20(2,19(21)26)14-8-10-15(11-9-14)23-12-16(18(24)25)17(22-23)13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,21,26)(H,24,25)
InChIKeyQXZOTZXDFJHJAA-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid

1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid (PubChem CID 56714980) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid
PubChem CID56714980
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid
SMILESCC(C)(C(N)=O)c1ccc(-n2cc(C(=O)O)c(-c3ccccc3)n2)cc1
InChIInChI=1S/C20H19N3O3/c1-20(2,19(21)26)14-8-10-15(11-9-14)23-12-16(18(24)25)17(22-23)13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,21,26)(H,24,25)
InChIKeyQXZOTZXDFJHJAA-UHFFFAOYSA-N
XLogP3.00
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-phenylpyrazole-4-carboxylic acid
CID 43217709
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carboxylic acid
CID 3710502
3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
3-(4-methylsulfonylphenyl)-1-phenylpyrazole-4-carboxylic acid
CID 166792125
1-(4-methylphenyl)-3-phenylpyrazole-4-carboxamide;propanoic acid
CID 175080965
N-(4-tert-butylphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 7914296
1-tert-butyl-3-phenylpyrazole-4-carboxylic acid
CID 39095963
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
3-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazole-4-carboxylic acid
CID 52916544
3-(4-chlorophenyl)-1-pyridin-4-ylpyrazole-4-carboxylic acid
CID 43543103
3-(4-methylphenyl)-1-phenylpyrazole-4-carbonyl chloride
CID 12965031

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid (CID 56714980) is 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid is CC(C)(C(N)=O)c1ccc(-n2cc(C(=O)O)c(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid?
The InChIKey is QXZOTZXDFJHJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-20(2,19(21)26)14-8-10-15(11-9-14)23-12-16(18(24)25)17(22-23)13-6-4-3-5-7-13/h3-12H,1-2H3,(H2,21,26)(H,24,25).
What are the key properties of 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid?
1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-2-methyl-1-oxopropan-2-yl)phenyl]-3-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 56714980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).