3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid

C9H13ClN2O2 — CID 3162904

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
SMILESCc1nn(CC(C)C(=O)O)c(C)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyBAKDQYHGSMTKMU-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.87
Rot. Bonds3

About 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid

3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid (PubChem CID 3162904) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
PubChem CID3162904
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid
SMILESCc1nn(CC(C)C(=O)O)c(C)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14)
InChIKeyBAKDQYHGSMTKMU-UHFFFAOYSA-N
XLogP1.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
CID 919266
3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 3131824
3-(3,4,5-trimethyl-1H-pyrazol-1-yl)propanoic acid
CID 1096386
3-(3,5-Dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 2758649
3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)-2-methylpropanoic acid
CID 6457554
(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-acetic acid
CID 1876853
3-(3,4,5-Trimethyl-pyrazol-1-yl)-butyric acid
CID 3160220
3-(4-Chloro-3,5-dimethyl-pyrazol-1-yl)-propionic acid
CID 3159600
3-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)propanoic acid
CID 1096335
1-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)propan-2-one
CID 3806122
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024557
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 7018515

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid (CID 3162904) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid is Cc1nn(CC(C)C(=O)O)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid?
The InChIKey is BAKDQYHGSMTKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-5(9(13)14)4-12-7(3)8(10)6(2)11-12/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid has a molecular weight of 216.67 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 3162904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).