1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile

C12H18N4O — CID 63752329

IUPAC1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCCOC(C)C2)c1C#N
InChIInChI=1S/C12H18N4O/c1-9-8-16(5-4-6-17-9)12-11(7-13)10(2)14-15(12)3/h9H,4-6,8H2,1-3H3
InChIKeyLJDHAPSFAZSXGT-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.22
Rot. Bonds1

About 1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile

1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile (PubChem CID 63752329) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile
PubChem CID63752329
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC Name1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile
SMILESCc1nn(C)c(N2CCCOC(C)C2)c1C#N
InChIInChI=1S/C12H18N4O/c1-9-8-16(5-4-6-17-9)12-11(7-13)10(2)14-15(12)3/h9H,4-6,8H2,1-3H3
InChIKeyLJDHAPSFAZSXGT-UHFFFAOYSA-N
XLogP1.22
TPSA54.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile (CID 63752329) is 1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile is Cc1nn(C)c(N2CCCOC(C)C2)c1C#N.
What is the InChIKey of 1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile?
The InChIKey is LJDHAPSFAZSXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-9-8-16(5-4-6-17-9)12-11(7-13)10(2)14-15(12)3/h9H,4-6,8H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile?
1,3-dimethyl-5-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.22, 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-(2-methyl-1,4-oxazepan-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 63752329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).