1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile

C18H19N3 — CID 23135149

IUPAC1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile
SMILESCCCCC1=Cc2c(c(C#N)nn2Cc2ccccc2)C1
InChIInChI=1S/C18H19N3/c1-2-3-7-15-10-16-17(12-19)20-21(18(16)11-15)13-14-8-5-4-6-9-14/h4-6,8-9,11H,2-3,7,10,13H2,1H3
InChIKeyDHYBYXTZGUKEAJ-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.93
Rot. Bonds5

About 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile

1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile (PubChem CID 23135149) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile
PubChem CID23135149
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile
SMILESCCCCC1=Cc2c(c(C#N)nn2Cc2ccccc2)C1
InChIInChI=1S/C18H19N3/c1-2-3-7-15-10-16-17(12-19)20-21(18(16)11-15)13-14-8-5-4-6-9-14/h4-6,8-9,11H,2-3,7,10,13H2,1H3
InChIKeyDHYBYXTZGUKEAJ-UHFFFAOYSA-N
XLogP3.93
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile?
The IUPAC name of 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile (CID 23135149) is 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile.
What is the SMILES notation for 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile?
The canonical SMILES for 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile is CCCCC1=Cc2c(c(C#N)nn2Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile?
The InChIKey is DHYBYXTZGUKEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c1-2-3-7-15-10-16-17(12-19)20-21(18(16)11-15)13-14-8-5-4-6-9-14/h4-6,8-9,11H,2-3,7,10,13H2,1H3.
What are the key properties of 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile?
1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-butyl-4H-cyclopenta[d]pyrazole-3-carbonitrile is sourced from PubChem (CID 23135149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).