3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile

C9H14N4 — CID 43364146

IUPAC3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile
SMILESCc1c(C(C)N)cnn1CCC#N
InChIInChI=1S/C9H14N4/c1-7(11)9-6-12-13(8(9)2)5-3-4-10/h6-7H,3,5,11H2,1-2H3
InChIKeyPCYVJLKTJGEDIO-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.12
Rot. Bonds3

About 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile

3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile (PubChem CID 43364146) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile
PubChem CID43364146
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile
SMILESCc1c(C(C)N)cnn1CCC#N
InChIInChI=1S/C9H14N4/c1-7(11)9-6-12-13(8(9)2)5-3-4-10/h6-7H,3,5,11H2,1-2H3
InChIKeyPCYVJLKTJGEDIO-UHFFFAOYSA-N
XLogP1.12
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile (CID 43364146) is 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile is Cc1c(C(C)N)cnn1CCC#N.
What is the InChIKey of 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile?
The InChIKey is PCYVJLKTJGEDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-7(11)9-6-12-13(8(9)2)5-3-4-10/h6-7H,3,5,11H2,1-2H3.
What are the key properties of 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile?
3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile has a molecular weight of 178.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)-5-methylpyrazol-1-yl]propanenitrile is sourced from PubChem (CID 43364146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).