3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile

C5H5N3O — CID 69015117

IUPAC3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile
SMILESCc1[nH][nH]c(=O)c1C#N
InChIInChI=1S/C5H5N3O/c1-3-4(2-6)5(9)8-7-3/h1H3,(H2,7,8,9)
InChIKeyGELXXLQGJTXCFF-UHFFFAOYSA-N
MW123.11 g/mol
LogP-0.12
Rot. Bonds

About 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile

3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile (PubChem CID 69015117) has the molecular formula C5H5N3O and a molecular weight of 123.11 g/mol. Its IUPAC name is 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile
PubChem CID69015117
Molecular FormulaC5H5N3O
Molecular Weight123.11 g/mol
Exact Mass123.04
IUPAC Name3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile
SMILESCc1[nH][nH]c(=O)c1C#N
InChIInChI=1S/C5H5N3O/c1-3-4(2-6)5(9)8-7-3/h1H3,(H2,7,8,9)
InChIKeyGELXXLQGJTXCFF-UHFFFAOYSA-N
XLogP-0.12
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.11
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile (CID 69015117) is 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile is Cc1[nH][nH]c(=O)c1C#N.
What is the InChIKey of 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile?
The InChIKey is GELXXLQGJTXCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O/c1-3-4(2-6)5(9)8-7-3/h1H3,(H2,7,8,9).
What are the key properties of 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile?
3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile has a molecular weight of 123.11 g/mol, XLogP of -0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-1,2-dihydropyrazole-4-carbonitrile is sourced from PubChem (CID 69015117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).