ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate

C14H12FN3O2 — CID 107905461

IUPACethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C14H12FN3O2/c1-2-20-14(19)12-7-17-18(9-12)8-11-5-13(15)4-3-10(11)6-16/h3-5,7,9H,2,8H2,1H3
InChIKeyBXWCZPVUMMGLJB-UHFFFAOYSA-N
MW273.27 g/mol
LogP2.12
Rot. Bonds4

About ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate

ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 107905461) has the molecular formula C14H12FN3O2 and a molecular weight of 273.27 g/mol. Its IUPAC name is ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID107905461
Molecular FormulaC14H12FN3O2
Molecular Weight273.27 g/mol
Exact Mass273.09
IUPAC Nameethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C14H12FN3O2/c1-2-20-14(19)12-7-17-18(9-12)8-11-5-13(15)4-3-10(11)6-16/h3-5,7,9H,2,8H2,1H3
InChIKeyBXWCZPVUMMGLJB-UHFFFAOYSA-N
XLogP2.12
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 2389808
3-[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 2389806
Ethyl 1-(4-fluorophenyl)-1H-pyrazole-4-carboxylate
CID 14994516
Ethyl 1-(1-phenylethyl)-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 146827829
Ethyl 1-[fluoro(phenyl)methyl]pyrazole-4-carboxylate
CID 178250584
4-Phenylbut-3-ynyl 1-methylpyrazole-4-carboxylate
CID 71869359
2-(2,4-Difluorophenyl)ethyl 1-methylpyrazole-4-carboxylate
CID 84599796
1-(3-Fluorobenzyl)-1H-pyrazole-4-carboxylic acid
CID 11665716
ethyl 1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrazole-4-carboxylate
CID 21916388
1-(4-Fluorobenzyl)-1H-pyrazole-4-carboxylic acid
CID 43565332
1-(2-Fluorobenzyl)-1H-pyrazole-4-carboxylic acid
CID 43565357
Ethyl 1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-4-carboxylate
CID 44818852

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate (CID 107905461) is ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2cc(F)ccc2C#N)c1.
What is the InChIKey of ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is BXWCZPVUMMGLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O2/c1-2-20-14(19)12-7-17-18(9-12)8-11-5-13(15)4-3-10(11)6-16/h3-5,7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 273.27 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-cyano-5-fluorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 107905461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).