ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

C13H13ClN2O2 — CID 52560491

IUPACethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C13H13ClN2O2/c1-2-18-13(17)11-7-15-16(9-11)8-10-5-3-4-6-12(10)14/h3-7,9H,2,8H2,1H3
InChIKeyKCGQLYMPLLCZSA-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.76
Rot. Bonds4

About ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate

ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 52560491) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID52560491
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Nameethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C13H13ClN2O2/c1-2-18-13(17)11-7-15-16(9-11)8-10-5-3-4-6-12(10)14/h3-7,9H,2,8H2,1H3
InChIKeyKCGQLYMPLLCZSA-UHFFFAOYSA-N
XLogP2.76
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
benzyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 33494359
(6-methylimidazo[1,2-a]pyridin-2-yl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 38299688
(5-ethyl-1,3,4-oxadiazol-2-yl)methyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 18169852
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107347740
[2-[cyclopenten-1-yl(ethyl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 18158137
ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate
CID 156826523
ethyl 1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]pyrazole-4-carboxylate
CID 56749713
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
N-(1-aminopropan-2-yl)-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide;hydrochloride
CID 119584478
ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 42924083

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate (CID 52560491) is ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is KCGQLYMPLLCZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-18-13(17)11-7-15-16(9-11)8-10-5-3-4-6-12(10)14/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 264.71 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 52560491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).