ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

C8H11ClN2O2 — CID 13031728

IUPACethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C8H11ClN2O2/c1-4-13-8(12)6-5(2)10-11(3)7(6)9/h4H2,1-3H3
InChIKeyRFGXMEKCOSBZKT-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.56
Rot. Bonds2

About ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate

ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 13031728) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
PubChem CID13031728
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC Nameethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C8H11ClN2O2/c1-4-13-8(12)6-5(2)10-11(3)7(6)9/h4H2,1-3H3
InChIKeyRFGXMEKCOSBZKT-UHFFFAOYSA-N
XLogP1.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate (CID 13031728) is ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is RFGXMEKCOSBZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2/c1-4-13-8(12)6-5(2)10-11(3)7(6)9/h4H2,1-3H3.
What are the key properties of ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate?
ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 13031728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).