2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile

C10H13N3O — CID 159728855

IUPAC2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile
SMILESCC(C)C(=O)Cc1cnn(CC#N)c1
InChIInChI=1S/C10H13N3O/c1-8(2)10(14)5-9-6-12-13(7-9)4-3-11/h6-8H,4-5H2,1-2H3
InChIKeyJIYNDRKRMFYUTJ-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.17
Rot. Bonds4

About 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile

2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile (PubChem CID 159728855) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile
PubChem CID159728855
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile
SMILESCC(C)C(=O)Cc1cnn(CC#N)c1
InChIInChI=1S/C10H13N3O/c1-8(2)10(14)5-9-6-12-13(7-9)4-3-11/h6-8H,4-5H2,1-2H3
InChIKeyJIYNDRKRMFYUTJ-UHFFFAOYSA-N
XLogP1.17
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile (CID 159728855) is 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile is CC(C)C(=O)Cc1cnn(CC#N)c1.
What is the InChIKey of 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile?
The InChIKey is JIYNDRKRMFYUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-8(2)10(14)5-9-6-12-13(7-9)4-3-11/h6-8H,4-5H2,1-2H3.
What are the key properties of 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile?
2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile has a molecular weight of 191.23 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-2-oxobutyl)pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 159728855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).