2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid

C17H20ClN3O3 — CID 120977695

IUPAC2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1ccnn1C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3/c1-3-17(16(23)24,12-4-6-13(18)7-5-12)20-15(22)9-8-14-10-11-19-21(14)2/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWSMSFVSSUJCTMR-UHFFFAOYSA-N
MW349.82 g/mol
LogP2.51
Rot. Bonds7

About 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid

2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid (PubChem CID 120977695) has the molecular formula C17H20ClN3O3 and a molecular weight of 349.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
PubChem CID120977695
Molecular FormulaC17H20ClN3O3
Molecular Weight349.82 g/mol
Exact Mass349.12
IUPAC Name2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)CCc1ccnn1C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O3/c1-3-17(16(23)24,12-4-6-13(18)7-5-12)20-15(22)9-8-14-10-11-19-21(14)2/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyWSMSFVSSUJCTMR-UHFFFAOYSA-N
XLogP2.51
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[3-(2-methylpyrazol-3-yl)propanoylamino]pentanoic acid
CID 120517076
2-(4-chlorophenyl)-2-[[4-oxo-4-(propylamino)butanoyl]amino]butanoic acid
CID 120977719
2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-2-(4-chlorophenyl)butanoic acid
CID 120977860
2-(4-chlorophenyl)-2-[4-(2,2-dimethylpropanoylamino)butanoylamino]butanoic acid
CID 120977675
2-(4-chlorophenyl)-2-[[2-(4-methylpentanoylamino)acetyl]amino]butanoic acid
CID 120977758
2-(4-chlorophenyl)-2-[(1-propylpyrazole-4-carbonyl)amino]butanoic acid
CID 120977736
2-(4-chlorophenyl)-2-[[2-(3-methyl-2,4-dioxopyrimidin-1-yl)acetyl]amino]butanoic acid
CID 120977685
N-[4-(1,1-difluoroethyl)phenyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 166304475
2,2-diethyl-4-(2-methylpyrazol-3-yl)butanoic acid
CID 103005061
1-(4-chlorophenoxy)-4-(2-methylpyrazol-3-yl)butan-2-one
CID 103024384
2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 120977757
2-methyl-2-[methyl-[3-(2-methylpyrazol-3-yl)propanoyl]amino]propanoic acid
CID 120518879

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid (CID 120977695) is 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid is CCC(NC(=O)CCc1ccnn1C)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid?
The InChIKey is WSMSFVSSUJCTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O3/c1-3-17(16(23)24,12-4-6-13(18)7-5-12)20-15(22)9-8-14-10-11-19-21(14)2/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid?
2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid has a molecular weight of 349.82 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[3-(2-methylpyrazol-3-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 120977695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).