2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid

C13H21ClN2O2 — CID 83139088

IUPAC2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(C)c(Cl)c1CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H21ClN2O2/c1-6-16-10(11(14)8(2)15-16)7-9(12(17)18)13(3,4)5/h9H,6-7H2,1-5H3,(H,17,18)
InChIKeyWUHSTXFPECXAAN-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.15
Rot. Bonds4

About 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid

2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid (PubChem CID 83139088) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
PubChem CID83139088
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid
SMILESCCn1nc(C)c(Cl)c1CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H21ClN2O2/c1-6-16-10(11(14)8(2)15-16)7-9(12(17)18)13(3,4)5/h9H,6-7H2,1-5H3,(H,17,18)
InChIKeyWUHSTXFPECXAAN-UHFFFAOYSA-N
XLogP3.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(4-chlorophenyl)propanoic acid
CID 79430519
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-methyl-3-methylsulfonylbutan-2-ol
CID 115813292
4-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-N,2,3-trimethylbutan-1-amine
CID 81015787
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]butan-1-ol
CID 66060491
4-chloro-5-(2-chloro-5,5-dimethylhexyl)-1-ethyl-3-methylpyrazole
CID 114211848
2-(2-bromophenyl)-3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)propanoic acid
CID 79434068
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)decan-2-ol
CID 115813367
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-4-cyclohexylbutan-2-ol
CID 115813336
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1,1-diethoxypropan-2-one
CID 79496140
3-amino-1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)pentan-2-one
CID 116583961
1-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-3-propylhexan-2-one
CID 114980636

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid (CID 83139088) is 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid is CCn1nc(C)c(Cl)c1CC(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid?
The InChIKey is WUHSTXFPECXAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-6-16-10(11(14)8(2)15-16)7-9(12(17)18)13(3,4)5/h9H,6-7H2,1-5H3,(H,17,18).
What are the key properties of 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid?
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid has a molecular weight of 272.78 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 83139088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).