3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile

C15H11N5 — CID 90646677

IUPAC3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3cccn3)ncn2)c1
InChIInChI=1S/C15H11N5/c1-11-5-12(9-16)7-13(6-11)14-8-15(18-10-17-14)20-4-2-3-19-20/h2-8,10H,1H3
InChIKeyDOTJFXPSPGGSPY-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.51
Rot. Bonds2

About 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile

3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile (PubChem CID 90646677) has the molecular formula C15H11N5 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
PubChem CID90646677
Molecular FormulaC15H11N5
Molecular Weight261.29 g/mol
Exact Mass261.10
IUPAC Name3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile
SMILESCc1cc(C#N)cc(-c2cc(-n3cccn3)ncn2)c1
InChIInChI=1S/C15H11N5/c1-11-5-12(9-16)7-13(6-11)14-8-15(18-10-17-14)20-4-2-3-19-20/h2-8,10H,1H3
InChIKeyDOTJFXPSPGGSPY-UHFFFAOYSA-N
XLogP2.51
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile (CID 90646677) is 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile is Cc1cc(C#N)cc(-c2cc(-n3cccn3)ncn2)c1.
What is the InChIKey of 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
The InChIKey is DOTJFXPSPGGSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5/c1-11-5-12(9-16)7-13(6-11)14-8-15(18-10-17-14)20-4-2-3-19-20/h2-8,10H,1H3.
What are the key properties of 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile?
3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile has a molecular weight of 261.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(6-pyrazol-1-ylpyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 90646677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).