ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate

C14H14N2O3 — CID 81499002

IUPACethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2C(C)=O)c1
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)11-8-15-16(9-11)13-7-5-4-6-12(13)10(2)17/h4-9H,3H2,1-2H3
InChIKeyQXUAYRBISIKTDO-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.25
Rot. Bonds4

About ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate

ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate (PubChem CID 81499002) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
PubChem CID81499002
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2C(C)=O)c1
InChIInChI=1S/C14H14N2O3/c1-3-19-14(18)11-8-15-16(9-11)13-7-5-4-6-12(13)10(2)17/h4-9H,3H2,1-2H3
InChIKeyQXUAYRBISIKTDO-UHFFFAOYSA-N
XLogP2.25
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(2-amino-4-methylphenyl)pyrazole-4-carboxylate
CID 81498302
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620
ethyl 1-(2-amino-3-sulfamoylphenyl)pyrazole-4-carboxylate
CID 115992951
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
CID 81498402
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
ethyl 1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrazole-4-carboxylate
CID 81497688
ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate
CID 81499120
ethyl 1-(2,6-difluorophenyl)pyrazole-4-carboxylate
CID 135154885
1-[2-(4-bromopyrazol-1-yl)phenyl]ethanone
CID 61035945
ethyl 1-(4-amino-5-chloro-2-methylphenyl)pyrazole-4-carboxylate
CID 115555196
ethyl 1-(4-phenyl-2-pyridinyl)pyrazole-4-carboxylate
CID 46210366

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate (CID 81499002) is ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2C(C)=O)c1.
What is the InChIKey of ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate?
The InChIKey is QXUAYRBISIKTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-19-14(18)11-8-15-16(9-11)13-7-5-4-6-12(13)10(2)17/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate?
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 81499002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).