1-pentan-2-ylpyrazole-4-carbonitrile

C9H13N3 — CID 126972627

IUPAC1-pentan-2-ylpyrazole-4-carbonitrile
SMILESCCCC(C)n1cc(C#N)cn1
InChIInChI=1S/C9H13N3/c1-3-4-8(2)12-7-9(5-10)6-11-12/h6-8H,3-4H2,1-2H3
InChIKeyHIXQLOQVVRWICP-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.12
Rot. Bonds3

About 1-pentan-2-ylpyrazole-4-carbonitrile

1-pentan-2-ylpyrazole-4-carbonitrile (PubChem CID 126972627) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-pentan-2-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-pentan-2-ylpyrazole-4-carbonitrile
PubChem CID126972627
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name1-pentan-2-ylpyrazole-4-carbonitrile
SMILESCCCC(C)n1cc(C#N)cn1
InChIInChI=1S/C9H13N3/c1-3-4-8(2)12-7-9(5-10)6-11-12/h6-8H,3-4H2,1-2H3
InChIKeyHIXQLOQVVRWICP-UHFFFAOYSA-N
XLogP2.12
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-ylpyrazole-4-carbonitrile?
The IUPAC name of 1-pentan-2-ylpyrazole-4-carbonitrile (CID 126972627) is 1-pentan-2-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 1-pentan-2-ylpyrazole-4-carbonitrile?
The canonical SMILES for 1-pentan-2-ylpyrazole-4-carbonitrile is CCCC(C)n1cc(C#N)cn1.
What is the InChIKey of 1-pentan-2-ylpyrazole-4-carbonitrile?
The InChIKey is HIXQLOQVVRWICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-3-4-8(2)12-7-9(5-10)6-11-12/h6-8H,3-4H2,1-2H3.
What are the key properties of 1-pentan-2-ylpyrazole-4-carbonitrile?
1-pentan-2-ylpyrazole-4-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 126972627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).