3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile

C17H19N3 — CID 172989938

IUPAC3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2cnn(CC3CCCC3)c2)c1
InChIInChI=1S/C17H19N3/c1-13-6-15(9-18)8-16(7-13)17-10-19-20(12-17)11-14-4-2-3-5-14/h6-8,10,12,14H,2-5,11H2,1H3
InChIKeyXVUAEUCVCFOMAJ-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.92
Rot. Bonds3

About 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile

3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile (PubChem CID 172989938) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile.

Molecular Properties

Compound Name3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
PubChem CID172989938
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2cnn(CC3CCCC3)c2)c1
InChIInChI=1S/C17H19N3/c1-13-6-15(9-18)8-16(7-13)17-10-19-20(12-17)11-14-4-2-3-5-14/h6-8,10,12,14H,2-5,11H2,1H3
InChIKeyXVUAEUCVCFOMAJ-UHFFFAOYSA-N
XLogP3.92
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile?
The IUPAC name of 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile (CID 172989938) is 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile.
What is the SMILES notation for 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile?
The canonical SMILES for 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile is Cc1cc(C#N)cc(-c2cnn(CC3CCCC3)c2)c1.
What is the InChIKey of 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile?
The InChIKey is XVUAEUCVCFOMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-13-6-15(9-18)8-16(7-13)17-10-19-20(12-17)11-14-4-2-3-5-14/h6-8,10,12,14H,2-5,11H2,1H3.
What are the key properties of 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile?
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-methylbenzonitrile is sourced from PubChem (CID 172989938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).