2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid

C17H18ClN3O3 — CID 136556361

IUPAC2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cnn(C2CC2)c1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-2-17(16(23)24,12-3-5-13(18)6-4-12)20-15(22)11-9-19-21(10-11)14-7-8-14/h3-6,9-10,14H,2,7-8H2,1H3,(H,20,22)(H,23,24)
InChIKeyQRXDBOUFJADEIH-UHFFFAOYSA-N
MW347.80 g/mol
LogP2.99
Rot. Bonds6

About 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid

2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid (PubChem CID 136556361) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid
PubChem CID136556361
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid
SMILESCCC(NC(=O)c1cnn(C2CC2)c1)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O3/c1-2-17(16(23)24,12-3-5-13(18)6-4-12)20-15(22)11-9-19-21(10-11)14-7-8-14/h3-6,9-10,14H,2,7-8H2,1H3,(H,20,22)(H,23,24)
InChIKeyQRXDBOUFJADEIH-UHFFFAOYSA-N
XLogP2.99
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-2-[(1-propylpyrazole-4-carbonyl)amino]butanoic acid
CID 120977736
2-[(1-tert-butylpyrazole-4-carbonyl)amino]-2-phenylbutanoic acid
CID 119201684
2-(4-chlorophenyl)-2-[[4-(methoxymethyl)benzoyl]amino]butanoic acid
CID 120977802
2-(4-chlorophenyl)-2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 120977741
2-(4-chlorophenyl)-2-[(1-methyl-4-nitropyrazole-3-carbonyl)amino]butanoic acid
CID 120977921
2-(4-chlorophenyl)-2-[(2-cyclopropylcyclopropanecarbonyl)amino]butanoic acid
CID 120977883
2-(4-chlorophenyl)-2-[[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]butanoic acid
CID 120977777
2-(4-chlorophenyl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]butanoic acid
CID 120977798
2-(4-chlorophenyl)-2-[(3-methyl-2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]butanoic acid
CID 120977793
2-(4-chlorophenyl)-2-[3-(oxan-4-yl)propanoylamino]butanoic acid
CID 120977792
(2R)-2-(4-chlorophenyl)-2-[[(2S)-1,4-dioxane-2-carbonyl]amino]butanoic acid
CID 125118753
2-(4-chlorophenyl)-2-[(2,5-dimethylfuran-3-carbonyl)amino]butanoic acid
CID 120977808

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid (CID 136556361) is 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid is CCC(NC(=O)c1cnn(C2CC2)c1)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid?
The InChIKey is QRXDBOUFJADEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-2-17(16(23)24,12-3-5-13(18)6-4-12)20-15(22)11-9-19-21(10-11)14-7-8-14/h3-6,9-10,14H,2,7-8H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid?
2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid has a molecular weight of 347.80 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[(1-cyclopropylpyrazole-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 136556361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).