2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid

C19H24ClN3O3 — CID 120977721

IUPAC2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CC(C)n1nc(C)cc1C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3/c1-5-19(18(25)26,15-6-8-16(20)9-7-15)21-17(24)11-14(4)23-13(3)10-12(2)22-23/h6-10,14H,5,11H2,1-4H3,(H,21,24)(H,25,26)
InChIKeyWYOUSRZMTSODCL-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.61
Rot. Bonds7

About 2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid

2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid (PubChem CID 120977721) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid
PubChem CID120977721
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CC(C)n1nc(C)cc1C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3/c1-5-19(18(25)26,15-6-8-16(20)9-7-15)21-17(24)11-14(4)23-13(3)10-12(2)22-23/h6-10,14H,5,11H2,1-4H3,(H,21,24)(H,25,26)
InChIKeyWYOUSRZMTSODCL-UHFFFAOYSA-N
XLogP3.61
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid (CID 120977721) is 2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid is CCC(NC(=O)CC(C)n1nc(C)cc1C)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid?
The InChIKey is WYOUSRZMTSODCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-5-19(18(25)26,15-6-8-16(20)9-7-15)21-17(24)11-14(4)23-13(3)10-12(2)22-23/h6-10,14H,5,11H2,1-4H3,(H,21,24)(H,25,26).
What are the key properties of 2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid?
2-(4-chlorophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid has a molecular weight of 377.87 g/mol, XLogP of 3.61, 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-(3,5-dimethylpyrazol-1-yl)butanoylamino]butanoic acid is sourced from PubChem (CID 120977721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).