3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid

C18H19Cl2N3O3 — CID 120535197

IUPAC3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)N(CC(C)C(=O)O)C2CC2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O3/c1-10(18(25)26)9-22(13-4-5-13)17(24)15-7-11(2)23(21-15)16-6-3-12(19)8-14(16)20/h3,6-8,10,13H,4-5,9H2,1-2H3,(H,25,26)
InChIKeyKQYHLNMYPWXSQF-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.81
Rot. Bonds6

About 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid

3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 120535197) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid
PubChem CID120535197
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)N(CC(C)C(=O)O)C2CC2)nn1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H19Cl2N3O3/c1-10(18(25)26)9-22(13-4-5-13)17(24)15-7-11(2)23(21-15)16-6-3-12(19)8-14(16)20/h3,6-8,10,13H,4-5,9H2,1-2H3,(H,25,26)
InChIKeyKQYHLNMYPWXSQF-UHFFFAOYSA-N
XLogP3.81
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl-[5-methyl-1-(4-methylphenyl)pyrazole-3-carbonyl]amino]-2-methylpropanoic acid
CID 120535230
2-[[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]-cyclopropylamino]acetic acid
CID 120517696
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
(2S)-3-[cyclopropyl-(4,5-dichloro-1-methylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 124691111
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
N-(2-amino-2-oxoethyl)-1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carboxamide
CID 75445337
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
cis-(1R,3S)-3-[[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678700
(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 124691127
(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
2-[cyclopropyl-(5-methyl-1-phenylpyrazole-3-carbonyl)amino]acetic acid
CID 119194677
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid (CID 120535197) is 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid is Cc1cc(C(=O)N(CC(C)C(=O)O)C2CC2)nn1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is KQYHLNMYPWXSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-10(18(25)26)9-22(13-4-5-13)17(24)15-7-11(2)23(21-15)16-6-3-12(19)8-14(16)20/h3,6-8,10,13H,4-5,9H2,1-2H3,(H,25,26).
What are the key properties of 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid?
3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 396.27 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[1-(2,4-dichlorophenyl)-5-methylpyrazole-3-carbonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 120535197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).