1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile

C9H13N3O — CID 157047709

IUPAC1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile
SMILESCOCC(C)(C)n1ccc(C#N)n1
InChIInChI=1S/C9H13N3O/c1-9(2,7-13-3)12-5-4-8(6-10)11-12/h4-5H,7H2,1-3H3
InChIKeyHCJQMGHGLSNOOK-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.14
Rot. Bonds3

About 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile

1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile (PubChem CID 157047709) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile
PubChem CID157047709
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile
SMILESCOCC(C)(C)n1ccc(C#N)n1
InChIInChI=1S/C9H13N3O/c1-9(2,7-13-3)12-5-4-8(6-10)11-12/h4-5H,7H2,1-3H3
InChIKeyHCJQMGHGLSNOOK-UHFFFAOYSA-N
XLogP1.14
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carboxylic acid
CID 157048357
2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile
CID 139319997
1-(4-ethylphenyl)pyrazole-3-carbonitrile
CID 116818277
2-[(1-methoxy-2-methylpropan-2-yl)amino]pyrimidine-4-carbonitrile
CID 107545203
1-[2-[3-(hydroxymethyl)pyrazol-1-yl]-2-methylpropoxy]-3,3-dimethylbutan-2-ol
CID 135297556
1-(3-chloro-4-methoxyphenyl)pyrazole-3-carbonitrile
CID 116818289
1-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile
CID 67450803
1-(2,2-difluoroethyl)pyrazole-3-carbonitrile
CID 50896841
3-methoxy-1-(2-methyl-1-nitrosopropan-2-yl)pyrazole
CID 54220957
2-(1-methoxy-2-methylpropan-2-yl)benzonitrile
CID 115110865
2,3-dimethoxy-2-methylpropanenitrile
CID 66070918
1-tert-butyl-3-methoxypyrazole
CID 130223595

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile?
The IUPAC name of 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile (CID 157047709) is 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile is COCC(C)(C)n1ccc(C#N)n1.
What is the InChIKey of 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile?
The InChIKey is HCJQMGHGLSNOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-9(2,7-13-3)12-5-4-8(6-10)11-12/h4-5H,7H2,1-3H3.
What are the key properties of 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile?
1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-2-methylpropan-2-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 157047709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).