3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile

C15H22N4O — CID 126830007

IUPAC3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile
SMILESCc1c(C(=O)N2CCCCCCC2)cnn1CCC#N
InChIInChI=1S/C15H22N4O/c1-13-14(12-17-19(13)11-7-8-16)15(20)18-9-5-3-2-4-6-10-18/h12H,2-7,9-11H2,1H3
InChIKeyRLAZJCKZWLHPET-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.51
Rot. Bonds3

About 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile

3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile (PubChem CID 126830007) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile
PubChem CID126830007
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile
SMILESCc1c(C(=O)N2CCCCCCC2)cnn1CCC#N
InChIInChI=1S/C15H22N4O/c1-13-14(12-17-19(13)11-7-8-16)15(20)18-9-5-3-2-4-6-10-18/h12H,2-7,9-11H2,1H3
InChIKeyRLAZJCKZWLHPET-UHFFFAOYSA-N
XLogP2.51
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile (CID 126830007) is 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile is Cc1c(C(=O)N2CCCCCCC2)cnn1CCC#N.
What is the InChIKey of 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile?
The InChIKey is RLAZJCKZWLHPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-13-14(12-17-19(13)11-7-8-16)15(20)18-9-5-3-2-4-6-10-18/h12H,2-7,9-11H2,1H3.
What are the key properties of 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile?
3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile has a molecular weight of 274.37 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azocane-1-carbonyl)-5-methylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 126830007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).