ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate

C14H13N3O2 — CID 81498402

IUPACethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)ccc2C#N)c1
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)12-8-16-17(9-12)13-6-10(2)4-5-11(13)7-15/h4-6,8-9H,3H2,1-2H3
InChIKeyLMSAXJAAISLZGE-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.23
Rot. Bonds3

About ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate

ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate (PubChem CID 81498402) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
PubChem CID81498402
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Nameethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)ccc2C#N)c1
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)12-8-16-17(9-12)13-6-10(2)4-5-11(13)7-15/h4-6,8-9H,3H2,1-2H3
InChIKeyLMSAXJAAISLZGE-UHFFFAOYSA-N
XLogP2.23
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.23
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-(3-bromo-4-cyano-2-fluorophenyl)pyrazole-4-carboxylate
CID 107534209
4-methyl-2-(4-methylpyrazol-1-yl)benzonitrile
CID 62301450
ethyl 1-(2-acetylphenyl)pyrazole-4-carboxylate
CID 81499002
ethyl 1-(6-cyano-3-pyridinyl)pyrazole-4-carboxylate
CID 113320668
ethyl 1-(5-cyanopyrazin-2-yl)pyrazole-4-carboxylate
CID 81498617
ethyl 1-(2-amino-5-bromophenyl)pyrazole-4-carboxylate
CID 81498620
ethyl 1-(3-cyano-5-fluorophenyl)pyrazole-4-carboxylate
CID 102817682
ethyl 1-(2-amino-4-methoxycarbonylphenyl)pyrazole-4-carboxylate
CID 81494413
ethyl 1-(3-fluoro-2-nitrophenyl)pyrazole-4-carboxylate
CID 81499120
ethyl 1-[4-bromo-2-(1-hydroxyethyl)phenyl]pyrazole-4-carboxylate
CID 82970522
ethyl 1-(2-carbamothioyl-4-chlorophenyl)pyrazole-4-carboxylate
CID 81499001

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate (CID 81498402) is ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)ccc2C#N)c1.
What is the InChIKey of ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate?
The InChIKey is LMSAXJAAISLZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-19-14(18)12-8-16-17(9-12)13-6-10(2)4-5-11(13)7-15/h4-6,8-9H,3H2,1-2H3.
What are the key properties of ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate?
ethyl 1-(2-cyano-5-methylphenyl)pyrazole-4-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 2.23, 3 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-methylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 81498402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).