1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile

C11H16N4O — CID 55241160

IUPAC1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCCOCC2)c1C#N
InChIInChI=1S/C11H16N4O/c1-9-10(8-12)11(14(2)13-9)15-4-3-6-16-7-5-15/h3-7H2,1-2H3
InChIKeyBIPNKESHTIDBAK-UHFFFAOYSA-N
MW220.28 g/mol
LogP0.83
Rot. Bonds1

About 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile

1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile (PubChem CID 55241160) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile
PubChem CID55241160
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCCOCC2)c1C#N
InChIInChI=1S/C11H16N4O/c1-9-10(8-12)11(14(2)13-9)15-4-3-6-16-7-5-15/h3-7H2,1-2H3
InChIKeyBIPNKESHTIDBAK-UHFFFAOYSA-N
XLogP0.83
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile (CID 55241160) is 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile is Cc1nn(C)c(N2CCCOCC2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile?
The InChIKey is BIPNKESHTIDBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-9-10(8-12)11(14(2)13-9)15-4-3-6-16-7-5-15/h3-7H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile has a molecular weight of 220.28 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1,4-oxazepan-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 55241160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).