1-methyl-3-propan-2-ylpyrazole-4-carbonitrile

C8H11N3 — CID 15112573

IUPAC1-methyl-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(C)cc1C#N
InChIInChI=1S/C8H11N3/c1-6(2)8-7(4-9)5-11(3)10-8/h5-6H,1-3H3
InChIKeyYOVWLJBMAXJDKH-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.42
Rot. Bonds1

About 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile

1-methyl-3-propan-2-ylpyrazole-4-carbonitrile (PubChem CID 15112573) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylpyrazole-4-carbonitrile
PubChem CID15112573
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name1-methyl-3-propan-2-ylpyrazole-4-carbonitrile
SMILESCC(C)c1nn(C)cc1C#N
InChIInChI=1S/C8H11N3/c1-6(2)8-7(4-9)5-11(3)10-8/h5-6H,1-3H3
InChIKeyYOVWLJBMAXJDKH-UHFFFAOYSA-N
XLogP1.42
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile (CID 15112573) is 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile is CC(C)c1nn(C)cc1C#N.
What is the InChIKey of 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile?
The InChIKey is YOVWLJBMAXJDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-6(2)8-7(4-9)5-11(3)10-8/h5-6H,1-3H3.
What are the key properties of 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile?
1-methyl-3-propan-2-ylpyrazole-4-carbonitrile has a molecular weight of 149.20 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 15112573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).