ethyl 1-benzyl-4-chloropyrazole-3-carboxylate

C13H13ClN2O2 — CID 130298994

IUPACethyl 1-benzyl-4-chloropyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-2-18-13(17)12-11(14)9-16(15-12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyIMTJWFRIAJSBBD-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.76
Rot. Bonds4

About ethyl 1-benzyl-4-chloropyrazole-3-carboxylate

ethyl 1-benzyl-4-chloropyrazole-3-carboxylate (PubChem CID 130298994) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is ethyl 1-benzyl-4-chloropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-chloropyrazole-3-carboxylate
PubChem CID130298994
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Nameethyl 1-benzyl-4-chloropyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(Cc2ccccc2)cc1Cl
InChIInChI=1S/C13H13ClN2O2/c1-2-18-13(17)12-11(14)9-16(15-12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyIMTJWFRIAJSBBD-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

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CID 107345048
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ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
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ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
(1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane
CID 157109060
N-(1-benzyl-4-chloropyrazol-3-yl)-4-chloro-1-ethylpyrazole-3-carboxamide
CID 19263402
diethyl 1-benzylimidazole-4,5-dicarboxylate
CID 852453
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122
ethyl 1-benzyl-5-chloro-4-(2-methoxyethyl)pyrazole-3-carboxylate
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ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
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CID 155357284

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-chloropyrazole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-chloropyrazole-3-carboxylate (CID 130298994) is ethyl 1-benzyl-4-chloropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-chloropyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-chloropyrazole-3-carboxylate is CCOC(=O)c1nn(Cc2ccccc2)cc1Cl.
What is the InChIKey of ethyl 1-benzyl-4-chloropyrazole-3-carboxylate?
The InChIKey is IMTJWFRIAJSBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-18-13(17)12-11(14)9-16(15-12)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-benzyl-4-chloropyrazole-3-carboxylate?
ethyl 1-benzyl-4-chloropyrazole-3-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-benzyl-4-chloropyrazole-3-carboxylate is sourced from PubChem (CID 130298994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).