1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile

C15H12N4 — CID 3725674

IUPAC1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile
SMILESCc1cccc(-n2ncc(C#N)c2-n2cccc2)c1
InChIInChI=1S/C15H12N4/c1-12-5-4-6-14(9-12)19-15(13(10-16)11-17-19)18-7-2-3-8-18/h2-9,11H,1H3
InChIKeyOAXSOAFTMHVEGH-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.84
Rot. Bonds2

About 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile

1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile (PubChem CID 3725674) has the molecular formula C15H12N4 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile
PubChem CID3725674
Molecular FormulaC15H12N4
Molecular Weight248.29 g/mol
Exact Mass248.11
IUPAC Name1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile
SMILESCc1cccc(-n2ncc(C#N)c2-n2cccc2)c1
InChIInChI=1S/C15H12N4/c1-12-5-4-6-14(9-12)19-15(13(10-16)11-17-19)18-7-2-3-8-18/h2-9,11H,1H3
InChIKeyOAXSOAFTMHVEGH-UHFFFAOYSA-N
XLogP2.84
TPSA46.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The IUPAC name of 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile (CID 3725674) is 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The canonical SMILES for 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile is Cc1cccc(-n2ncc(C#N)c2-n2cccc2)c1.
What is the InChIKey of 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile?
The InChIKey is OAXSOAFTMHVEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4/c1-12-5-4-6-14(9-12)19-15(13(10-16)11-17-19)18-7-2-3-8-18/h2-9,11H,1H3.
What are the key properties of 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile?
1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 3725674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).