3-pyrazol-1-ylbenzonitrile

C10H7N3 — CID 7164581

IUPAC3-pyrazol-1-ylbenzonitrile
SMILESN#Cc1cccc(-n2cccn2)c1
InChIInChI=1S/C10H7N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H
InChIKeyKLZKYUMVLIQOFX-UHFFFAOYSA-N
MW169.19 g/mol
LogP1.74
Rot. Bonds1

About 3-pyrazol-1-ylbenzonitrile

3-pyrazol-1-ylbenzonitrile (PubChem CID 7164581) has the molecular formula C10H7N3 and a molecular weight of 169.19 g/mol. Its IUPAC name is 3-pyrazol-1-ylbenzonitrile.

Molecular Properties

Compound Name3-pyrazol-1-ylbenzonitrile
PubChem CID7164581
Molecular FormulaC10H7N3
Molecular Weight169.19 g/mol
Exact Mass169.06
IUPAC Name3-pyrazol-1-ylbenzonitrile
SMILESN#Cc1cccc(-n2cccn2)c1
InChIInChI=1S/C10H7N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H
InChIKeyKLZKYUMVLIQOFX-UHFFFAOYSA-N
XLogP1.74
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-ylbenzonitrile?
The IUPAC name of 3-pyrazol-1-ylbenzonitrile (CID 7164581) is 3-pyrazol-1-ylbenzonitrile.
What is the SMILES notation for 3-pyrazol-1-ylbenzonitrile?
The canonical SMILES for 3-pyrazol-1-ylbenzonitrile is N#Cc1cccc(-n2cccn2)c1.
What is the InChIKey of 3-pyrazol-1-ylbenzonitrile?
The InChIKey is KLZKYUMVLIQOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3/c11-8-9-3-1-4-10(7-9)13-6-2-5-12-13/h1-7H.
What are the key properties of 3-pyrazol-1-ylbenzonitrile?
3-pyrazol-1-ylbenzonitrile has a molecular weight of 169.19 g/mol, XLogP of 1.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-ylbenzonitrile is sourced from PubChem (CID 7164581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).