2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile

C10H15N3 — CID 139319997

IUPAC2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile
SMILESCCC(C)(C)n1ccc(CC#N)n1
InChIInChI=1S/C10H15N3/c1-4-10(2,3)13-8-6-9(12-13)5-7-11/h6,8H,4-5H2,1-3H3
InChIKeyKTASJTQESZZZGR-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.09
Rot. Bonds3

About 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile

2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile (PubChem CID 139319997) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile
PubChem CID139319997
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile
SMILESCCC(C)(C)n1ccc(CC#N)n1
InChIInChI=1S/C10H15N3/c1-4-10(2,3)13-8-6-9(12-13)5-7-11/h6,8H,4-5H2,1-3H3
InChIKeyKTASJTQESZZZGR-UHFFFAOYSA-N
XLogP2.09
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile (CID 139319997) is 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile is CCC(C)(C)n1ccc(CC#N)n1.
What is the InChIKey of 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile?
The InChIKey is KTASJTQESZZZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c1-4-10(2,3)13-8-6-9(12-13)5-7-11/h6,8H,4-5H2,1-3H3.
What are the key properties of 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile?
2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile has a molecular weight of 177.25 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylbutan-2-yl)pyrazol-3-yl]acetonitrile is sourced from PubChem (CID 139319997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).