1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid

C8H11ClN2O2 — CID 52908290

IUPAC1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(CCCl)c(C)c1C(=O)O
InChIInChI=1S/C8H11ClN2O2/c1-5-7(8(12)13)6(2)11(10-5)4-3-9/h3-4H2,1-2H3,(H,12,13)
InChIKeyRXGFXRKWRWNSIX-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.44
Rot. Bonds3

About 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid

1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid (PubChem CID 52908290) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
PubChem CID52908290
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Name1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid
SMILESCc1nn(CCCl)c(C)c1C(=O)O
InChIInChI=1S/C8H11ClN2O2/c1-5-7(8(12)13)6(2)11(10-5)4-3-9/h3-4H2,1-2H3,(H,12,13)
InChIKeyRXGFXRKWRWNSIX-UHFFFAOYSA-N
XLogP1.44
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid (CID 52908290) is 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid is Cc1nn(CCCl)c(C)c1C(=O)O.
What is the InChIKey of 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
The InChIKey is RXGFXRKWRWNSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-5-7(8(12)13)6(2)11(10-5)4-3-9/h3-4H2,1-2H3,(H,12,13).
What are the key properties of 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid?
1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid has a molecular weight of 202.64 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 52908290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).