4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid

C16H19N3O3 — CID 3244050

IUPAC4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)CCC(=O)O
InChIInChI=1S/C16H19N3O3/c1-11-16(17-14(20)8-9-15(21)22)12(2)19(18-11)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyWGPIWBGIJMNWCF-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.35
Rot. Bonds6

About 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid

4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid (PubChem CID 3244050) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid
PubChem CID3244050
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid
SMILESCc1nn(Cc2ccccc2)c(C)c1NC(=O)CCC(=O)O
InChIInChI=1S/C16H19N3O3/c1-11-16(17-14(20)8-9-15(21)22)12(2)19(18-11)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20)(H,21,22)
InChIKeyWGPIWBGIJMNWCF-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ripazepam
CID 33474
6-[[1-[(4-Chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3244251
N-benzyl-4-(3,5-dimethyl-1H-pyrazol-1-yl)-4-oxobutanamide
CID 649887
N-benzyl-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 757109
ethyl {3,5-dimethyl-4-[(3-phenylpropanoyl)amino]-1H-pyrazol-1-yl}acetate
CID 1507419
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(2-phenylethyl)butanamide
CID 16193057
2-[1-[[4-(Benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53346142
2-[1-[[4-(2,2-Dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071685
2-[1-[[2-fluoro-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071691
2-[1-[[4-(Cyclohexanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071725
2-[1-[[4-(Cyclobutanecarbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071776
2-[3,5-Diethyl-1-[[4-(2-methylpropanoylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071785

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid (CID 3244050) is 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid is Cc1nn(Cc2ccccc2)c(C)c1NC(=O)CCC(=O)O.
What is the InChIKey of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid?
The InChIKey is WGPIWBGIJMNWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-16(17-14(20)8-9-15(21)22)12(2)19(18-11)10-13-6-4-3-5-7-13/h3-7H,8-10H2,1-2H3,(H,17,20)(H,21,22).
What are the key properties of 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid?
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid has a molecular weight of 301.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 3244050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).