3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile

C12H19N3 — CID 121213114

IUPAC3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)c1n[nH]c(C(C)C)c1CCC#N
InChIInChI=1S/C12H19N3/c1-8(2)11-10(6-5-7-13)12(9(3)4)15-14-11/h8-9H,5-6H2,1-4H3,(H,14,15)
InChIKeySIMQGQRZMIRTDO-UHFFFAOYSA-N
MW205.30 g/mol
LogP3.11
Rot. Bonds4

About 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile

3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile (PubChem CID 121213114) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile
PubChem CID121213114
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC Name3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile
SMILESCC(C)c1n[nH]c(C(C)C)c1CCC#N
InChIInChI=1S/C12H19N3/c1-8(2)11-10(6-5-7-13)12(9(3)4)15-14-11/h8-9H,5-6H2,1-4H3,(H,14,15)
InChIKeySIMQGQRZMIRTDO-UHFFFAOYSA-N
XLogP3.11
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile?
The IUPAC name of 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile (CID 121213114) is 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile?
The canonical SMILES for 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile is CC(C)c1n[nH]c(C(C)C)c1CCC#N.
What is the InChIKey of 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile?
The InChIKey is SIMQGQRZMIRTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-8(2)11-10(6-5-7-13)12(9(3)4)15-14-11/h8-9H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile?
3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile has a molecular weight of 205.30 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanenitrile is sourced from PubChem (CID 121213114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).