1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid

C16H19N3O3 — CID 19470585

IUPAC1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)CCn2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C16H19N3O3/c1-11(2)12-3-5-13(6-4-12)17-15(20)8-10-19-9-7-14(18-19)16(21)22/h3-7,9,11H,8,10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyNUDOXMXYCQKOKZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.73
Rot. Bonds6

About 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid

1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid (PubChem CID 19470585) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
PubChem CID19470585
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid
SMILESCC(C)c1ccc(NC(=O)CCn2ccc(C(=O)O)n2)cc1
InChIInChI=1S/C16H19N3O3/c1-11(2)12-3-5-13(6-4-12)17-15(20)8-10-19-9-7-14(18-19)16(21)22/h3-7,9,11H,8,10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyNUDOXMXYCQKOKZ-UHFFFAOYSA-N
XLogP2.73
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-chloro-4-methylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470648
1-[3-[1-(4-tert-butylphenyl)ethylamino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470667
3-[3-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19506544
1-[3-(2,3-dimethylanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470518
1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470809
3-[3-[(4-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506568
1-[3-(2,4-difluoroanilino)-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470570
N-(4-fluorophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 46339386
3-[3-[(4-acetylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506493
1-[3-[[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470701
1-[3-[2-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470686
1-[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470773

Frequently Asked Questions

What is the IUPAC name of 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid (CID 19470585) is 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid is CC(C)c1ccc(NC(=O)CCn2ccc(C(=O)O)n2)cc1.
What is the InChIKey of 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid?
The InChIKey is NUDOXMXYCQKOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11(2)12-3-5-13(6-4-12)17-15(20)8-10-19-9-7-14(18-19)16(21)22/h3-7,9,11H,8,10H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid?
1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-oxo-3-(4-propan-2-ylanilino)propyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19470585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).