ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate

C14H15ClN2O2 — CID 69282792

IUPACethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)12(16-17(13)3)10-5-7-11(15)8-6-10/h5-8H,4H2,1-3H3
InChIKeyZEHLUKCSIDPLFP-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.23
Rot. Bonds3

About ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate

ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate (PubChem CID 69282792) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
PubChem CID69282792
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nameethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C)c(-c2ccc(Cl)cc2)nn1C
InChIInChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)12(16-17(13)3)10-5-7-11(15)8-6-10/h5-8H,4H2,1-3H3
InChIKeyZEHLUKCSIDPLFP-UHFFFAOYSA-N
XLogP3.23
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate (CID 69282792) is ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate is CCOC(=O)c1c(C)c(-c2ccc(Cl)cc2)nn1C.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate?
The InChIKey is ZEHLUKCSIDPLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-4-19-14(18)13-9(2)12(16-17(13)3)10-5-7-11(15)8-6-10/h5-8H,4H2,1-3H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate?
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 69282792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).