2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid

C19H24ClN3O3 — CID 120977757

IUPAC2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)c1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3/c1-6-19(18(25)26,14-7-9-15(20)10-8-14)21-17(24)11(2)16-12(3)22-23(5)13(16)4/h7-11H,6H2,1-5H3,(H,21,24)(H,25,26)
InChIKeyCTOHNEYYWGYISG-UHFFFAOYSA-N
MW377.87 g/mol
LogP3.30
Rot. Bonds6

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

2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid (PubChem CID 120977757) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
PubChem CID120977757
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCCC(NC(=O)C(C)c1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O3/c1-6-19(18(25)26,14-7-9-15(20)10-8-14)21-17(24)11(2)16-12(3)22-23(5)13(16)4/h7-11H,6H2,1-5H3,(H,21,24)(H,25,26)
InChIKeyCTOHNEYYWGYISG-UHFFFAOYSA-N
XLogP3.30
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 53.30
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-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid (CID 120977757) is 2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid is CCC(NC(=O)C(C)c1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
The InChIKey is CTOHNEYYWGYISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-6-19(18(25)26,14-7-9-15(20)10-8-14)21-17(24)11(2)16-12(3)22-23(5)13(16)4/h7-11H,6H2,1-5H3,(H,21,24)(H,25,26).
What are the key properties of 2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid?
2-(4-chlorophenyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid has a molecular weight of 377.87 g/mol, XLogP of 3.30, 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-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 120977757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).