3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile

C12H17N5 — CID 86816768

IUPAC3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile
SMILESCc1n[nH]c(C)c1CN(CCC#N)CCC#N
InChIInChI=1S/C12H17N5/c1-10-12(11(2)16-15-10)9-17(7-3-5-13)8-4-6-14/h3-4,7-9H2,1-2H3,(H,15,16)
InChIKeyJKQQMARVGVOMAF-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.66
Rot. Bonds6

About 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile

3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile (PubChem CID 86816768) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile
PubChem CID86816768
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile
SMILESCc1n[nH]c(C)c1CN(CCC#N)CCC#N
InChIInChI=1S/C12H17N5/c1-10-12(11(2)16-15-10)9-17(7-3-5-13)8-4-6-14/h3-4,7-9H2,1-2H3,(H,15,16)
InChIKeyJKQQMARVGVOMAF-UHFFFAOYSA-N
XLogP1.66
TPSA79.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile?
The IUPAC name of 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile (CID 86816768) is 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile is Cc1n[nH]c(C)c1CN(CCC#N)CCC#N.
What is the InChIKey of 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile?
The InChIKey is JKQQMARVGVOMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-10-12(11(2)16-15-10)9-17(7-3-5-13)8-4-6-14/h3-4,7-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile?
3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile has a molecular weight of 231.30 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amino]propanenitrile is sourced from PubChem (CID 86816768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).