3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid

C16H17Cl2N3O3 — CID 120516669

IUPAC3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H17Cl2N3O3/c1-3-20(7-6-15(22)23)16(24)14-8-10(2)21(19-14)11-4-5-12(17)13(18)9-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,23)
InChIKeyYJPPGPLFECLJMH-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.42
Rot. Bonds6

About 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid

3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid (PubChem CID 120516669) has the molecular formula C16H17Cl2N3O3 and a molecular weight of 370.24 g/mol. Its IUPAC name is 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid
PubChem CID120516669
Molecular FormulaC16H17Cl2N3O3
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C16H17Cl2N3O3/c1-3-20(7-6-15(22)23)16(24)14-8-10(2)21(19-14)11-4-5-12(17)13(18)9-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,23)
InChIKeyYJPPGPLFECLJMH-UHFFFAOYSA-N
XLogP3.42
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
CID 120520399
2-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylbutanoic acid
CID 120518481
1-(3,4-dichlorophenyl)-N,5-dimethyl-N-[(1-methylazetidin-3-yl)methyl]pyrazole-3-carboxamide
CID 167757303
3-[[1-(4-methoxyphenyl)-5-methylpyrazole-3-carbonyl]-methylamino]propanoic acid
CID 120524985
1-(4-bromo-3-chlorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 107613689
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008261
3-[[4-(3,5-dimethylpyrazol-1-yl)-3-fluorobenzoyl]-ethylamino]propanoic acid
CID 119191017
3-[[2-[1-(3,4-dichlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]propanoic acid
CID 119177582
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-5-methyl-1-phenylpyrazole-3-carboxamide
CID 55757404
methyl 1-(4-chloro-3-fluorophenyl)-5-methylpyrazole-3-carboxylate
CID 79150154
3-[(5-methyl-1-phenylpyrazole-3-carbonyl)-(oxan-4-yl)amino]propanoic acid
CID 119212253

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid (CID 120516669) is 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cc(C)n(-c2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid?
The InChIKey is YJPPGPLFECLJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2N3O3/c1-3-20(7-6-15(22)23)16(24)14-8-10(2)21(19-14)11-4-5-12(17)13(18)9-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,22,23).
What are the key properties of 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid?
3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid has a molecular weight of 370.24 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]-ethylamino]propanoic acid is sourced from PubChem (CID 120516669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).