3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile

C16H17N3 — CID 172989940

IUPAC3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2cnn(C3CCCC3)c2)c1
InChIInChI=1S/C16H17N3/c1-12-6-13(9-17)8-14(7-12)15-10-18-19(11-15)16-4-2-3-5-16/h6-8,10-11,16H,2-5H2,1H3
InChIKeyJMCUKVFOQAFTPR-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.85
Rot. Bonds2

About 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile

3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile (PubChem CID 172989940) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile
PubChem CID172989940
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile
SMILESCc1cc(C#N)cc(-c2cnn(C3CCCC3)c2)c1
InChIInChI=1S/C16H17N3/c1-12-6-13(9-17)8-14(7-12)15-10-18-19(11-15)16-4-2-3-5-16/h6-8,10-11,16H,2-5H2,1H3
InChIKeyJMCUKVFOQAFTPR-UHFFFAOYSA-N
XLogP3.85
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile?
The IUPAC name of 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile (CID 172989940) is 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile.
What is the SMILES notation for 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile?
The canonical SMILES for 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile is Cc1cc(C#N)cc(-c2cnn(C3CCCC3)c2)c1.
What is the InChIKey of 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile?
The InChIKey is JMCUKVFOQAFTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12-6-13(9-17)8-14(7-12)15-10-18-19(11-15)16-4-2-3-5-16/h6-8,10-11,16H,2-5H2,1H3.
What are the key properties of 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile?
3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopentylpyrazol-4-yl)-5-methylbenzonitrile is sourced from PubChem (CID 172989940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).