ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate

C18H14N4O2 — CID 23143774

IUPACethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2cccnc2)n1
InChIInChI=1S/C18H14N4O2/c1-2-24-18(23)16-10-17(14-7-5-13(11-19)6-8-14)22(21-16)15-4-3-9-20-12-15/h3-10,12H,2H2,1H3
InChIKeySKKVJAIIEAMMLH-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.98
Rot. Bonds4

About ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate

ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate (PubChem CID 23143774) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
PubChem CID23143774
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Nameethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2cccnc2)n1
InChIInChI=1S/C18H14N4O2/c1-2-24-18(23)16-10-17(14-7-5-13(11-19)6-8-14)22(21-16)15-4-3-9-20-12-15/h3-10,12H,2H2,1H3
InChIKeySKKVJAIIEAMMLH-UHFFFAOYSA-N
XLogP2.98
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate (CID 23143774) is ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(C#N)cc2)n(-c2cccnc2)n1.
What is the InChIKey of ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate?
The InChIKey is SKKVJAIIEAMMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-2-24-18(23)16-10-17(14-7-5-13(11-19)6-8-14)22(21-16)15-4-3-9-20-12-15/h3-10,12H,2H2,1H3.
What are the key properties of ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate?
ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate has a molecular weight of 318.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-cyanophenyl)-1-pyridin-3-ylpyrazole-3-carboxylate is sourced from PubChem (CID 23143774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).