ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate

C13H13ClN2O2 — CID 21289675

IUPACethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C)c2)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-3-18-13(17)11-8-15-16(12(11)14)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3
InChIKeyMAZMILGNOUVGCX-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.01
Rot. Bonds3

About ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate

ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate (PubChem CID 21289675) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate
PubChem CID21289675
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Nameethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(C)c2)c1Cl
InChIInChI=1S/C13H13ClN2O2/c1-3-18-13(17)11-8-15-16(12(11)14)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3
InChIKeyMAZMILGNOUVGCX-UHFFFAOYSA-N
XLogP3.01
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-chloro-1-(3-ethylphenyl)pyrazole-4-carboxylate
CID 21289696
ethyl 5-chloro-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22228090
ethyl 5-chloro-1-pyrimidin-2-ylpyrazole-4-carboxylate
CID 19839439
ethyl 5-chloro-1-(3-chloro-2-fluorophenyl)pyrazole-4-carboxylate
CID 170994647
ethyl 5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54513433
ethyl 1-(3,4-dichlorophenyl)-5-(difluoromethyl)pyrazole-4-carboxylate
CID 63235195
ethyl 5-amino-1-(3-methylphenyl)pyrazole-3-carboxylate
CID 75357933
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717
ethyl 5-amino-1-(4-chloro-3-fluorophenyl)pyrazole-4-carboxylate
CID 79150341
ethyl 1-(3-chloro-4-fluorophenyl)-5-methylpyrazole-4-carboxylate
CID 83401193
5-ethyl-N,N-dimethyl-1-(3-methylphenyl)pyrazole-4-carboxamide
CID 30837651
1-[5-chloro-1-(3-hydroxyphenyl)pyrazol-4-yl]ethanone
CID 115041852

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate (CID 21289675) is ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(C)c2)c1Cl.
What is the InChIKey of ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is MAZMILGNOUVGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-3-18-13(17)11-8-15-16(12(11)14)10-6-4-5-9(2)7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate?
ethyl 5-chloro-1-(3-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 264.71 g/mol, XLogP of 3.01, 3 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-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 21289675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).