5-butan-2-yl-1-methylpyrazole-4-carbonitrile

C9H13N3 — CID 90875351

IUPAC5-butan-2-yl-1-methylpyrazole-4-carbonitrile
SMILESCCC(C)c1c(C#N)cnn1C
InChIInChI=1S/C9H13N3/c1-4-7(2)9-8(5-10)6-11-12(9)3/h6-7H,4H2,1-3H3
InChIKeySCQRSJUUARVLGG-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.81
Rot. Bonds2

About 5-butan-2-yl-1-methylpyrazole-4-carbonitrile

5-butan-2-yl-1-methylpyrazole-4-carbonitrile (PubChem CID 90875351) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-butan-2-yl-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-butan-2-yl-1-methylpyrazole-4-carbonitrile
PubChem CID90875351
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name5-butan-2-yl-1-methylpyrazole-4-carbonitrile
SMILESCCC(C)c1c(C#N)cnn1C
InChIInChI=1S/C9H13N3/c1-4-7(2)9-8(5-10)6-11-12(9)3/h6-7H,4H2,1-3H3
InChIKeySCQRSJUUARVLGG-UHFFFAOYSA-N
XLogP1.81
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-5-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
CID 83381936
5-amino-1-methylpyrazole-4-carbonitrile;molecular hydrogen
CID 144700240
5-tert-butyl-1-methylpyrazole-4-carbonitrile
CID 58431827
1-methyl-5-nitropyrazole-4-carbonitrile
CID 2755792
2-amino-N-(4-cyano-1-methylpyrazol-5-yl)acetamide
CID 110470006
4-cyano-1-methylpyrazole-5-sulfonamide
CID 14049166
5-amino-1-(1-hydroxyethyl)pyrazole-4-carbonitrile
CID 22348328
1-methyl-5-phenylpyrazole-4-carbonitrile
CID 139271334
N-(4-cyano-1-methylpyrazol-5-yl)-2-ethyl-1H-imidazole-5-sulfonamide
CID 79503404
ethane;4-ethyl-1-methyl-5-propan-2-ylpyrazole
CID 163393222
5-(2,6-dioxopiperidin-1-yl)-1-methylpyrazole-4-carbonitrile
CID 79504435
N-(4-cyano-1-methylpyrazol-5-yl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309878

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-butan-2-yl-1-methylpyrazole-4-carbonitrile (CID 90875351) is 5-butan-2-yl-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-butan-2-yl-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-butan-2-yl-1-methylpyrazole-4-carbonitrile is CCC(C)c1c(C#N)cnn1C.
What is the InChIKey of 5-butan-2-yl-1-methylpyrazole-4-carbonitrile?
The InChIKey is SCQRSJUUARVLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-4-7(2)9-8(5-10)6-11-12(9)3/h6-7H,4H2,1-3H3.
What are the key properties of 5-butan-2-yl-1-methylpyrazole-4-carbonitrile?
5-butan-2-yl-1-methylpyrazole-4-carbonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 90875351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).