ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate

C14H15ClN2O2 — CID 684584

IUPACethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C14H15ClN2O2/c1-3-19-14(18)13-8-16-17(10(13)2)9-11-5-4-6-12(15)7-11/h4-8H,3,9H2,1-2H3
InChIKeyCCGOSYGIFCBEKP-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.07
Rot. Bonds4

About ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate (PubChem CID 684584) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate
PubChem CID684584
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nameethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C14H15ClN2O2/c1-3-19-14(18)13-8-16-17(10(13)2)9-11-5-4-6-12(15)7-11/h4-8H,3,9H2,1-2H3
InChIKeyCCGOSYGIFCBEKP-UHFFFAOYSA-N
XLogP3.07
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-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 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate (CID 684584) is ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2cccc(Cl)c2)c1C.
What is the InChIKey of ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is CCGOSYGIFCBEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-3-19-14(18)13-8-16-17(10(13)2)9-11-5-4-6-12(15)7-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-chlorophenyl)methyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 684584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).