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

C14H13N3O2 — CID 1479401

IUPACethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C#N)cnn1-c1ccc(C)cc1
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)13-11(8-15)9-16-17(13)12-6-4-10(2)5-7-12/h4-7,9H,3H2,1-2H3
InChIKeyHHOGEIRKMFESNV-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.23
Rot. Bonds3

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

ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate (PubChem CID 1479401) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate
PubChem CID1479401
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Nameethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(C#N)cnn1-c1ccc(C)cc1
InChIInChI=1S/C14H13N3O2/c1-3-19-14(18)13-11(8-15)9-16-17(13)12-6-4-10(2)5-7-12/h4-7,9H,3H2,1-2H3
InChIKeyHHOGEIRKMFESNV-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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate (CID 1479401) is ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate is CCOC(=O)c1c(C#N)cnn1-c1ccc(C)cc1.
What is the InChIKey of ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate?
The InChIKey is HHOGEIRKMFESNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-3-19-14(18)13-11(8-15)9-16-17(13)12-6-4-10(2)5-7-12/h4-7,9H,3H2,1-2H3.
What are the key properties of ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate?
ethyl 4-cyano-1-(4-methylphenyl)pyrazole-5-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 4-cyano-1-(4-methylphenyl)pyrazole-5-carboxylate is sourced from PubChem (CID 1479401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).