1-(2-chloroethyl)pyrazole-4-carboxylic acid

C6H7ClN2O2 — CID 16767335

IUPAC1-(2-chloroethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCCl)c1
InChIInChI=1S/C6H7ClN2O2/c7-1-2-9-4-5(3-8-9)6(10)11/h3-4H,1-2H2,(H,10,11)
InChIKeyWEYQTKWTPPRMNL-UHFFFAOYSA-N
MW174.59 g/mol
LogP0.82
Rot. Bonds3

About 1-(2-chloroethyl)pyrazole-4-carboxylic acid

1-(2-chloroethyl)pyrazole-4-carboxylic acid (PubChem CID 16767335) has the molecular formula C6H7ClN2O2 and a molecular weight of 174.59 g/mol. Its IUPAC name is 1-(2-chloroethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloroethyl)pyrazole-4-carboxylic acid
PubChem CID16767335
Molecular FormulaC6H7ClN2O2
Molecular Weight174.59 g/mol
Exact Mass174.02
IUPAC Name1-(2-chloroethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCCl)c1
InChIInChI=1S/C6H7ClN2O2/c7-1-2-9-4-5(3-8-9)6(10)11/h3-4H,1-2H2,(H,10,11)
InChIKeyWEYQTKWTPPRMNL-UHFFFAOYSA-N
XLogP0.82
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.59
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-propyl-1H-pyrazole-4-carboxylic acid
CID 6485386
1-Methyl-1H-pyrazole-4-carboxylic acid
CID 643160
1-ethyl-1H-pyrazole-4-carboxylic acid
CID 832221
1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 784155
1-(2-chloroethyl)-1H-pyrazole-4-carbaldehyde
CID 4712266
3-iodo-1-methyl-1H-pyrazole-4-carboxylic acid
CID 11414069
5-Chloro-1-methyl-1H-pyrazole-4-carboxylic acid
CID 2735774
3-(4-chloro-1H-pyrazol-1-yl)propanoic acid
CID 7018451
3-chloro-1-methyl-1H-pyrazole-4-carboxylic acid
CID 23361849
1-tert-Butyl-1H-pyrazole-4-carboxylic acid
CID 24696291
1-(2,2,2-Trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 16490804
1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
CID 19620019

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-chloroethyl)pyrazole-4-carboxylic acid (CID 16767335) is 1-(2-chloroethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloroethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-chloroethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(CCCl)c1.
What is the InChIKey of 1-(2-chloroethyl)pyrazole-4-carboxylic acid?
The InChIKey is WEYQTKWTPPRMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2O2/c7-1-2-9-4-5(3-8-9)6(10)11/h3-4H,1-2H2,(H,10,11).
What are the key properties of 1-(2-chloroethyl)pyrazole-4-carboxylic acid?
1-(2-chloroethyl)pyrazole-4-carboxylic acid has a molecular weight of 174.59 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 16767335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).