3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile

C12H14N6 — CID 114991577

IUPAC3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1cn[nH]c1N
InChIInChI=1S/C12H14N6/c13-4-2-6-18(11-8-16-17-12(11)14)9-10-3-1-5-15-7-10/h1,3,5,7-8H,2,6,9H2,(H3,14,16,17)
InChIKeyAHCIRKLEOXYKGG-UHFFFAOYSA-N
MW242.29 g/mol
LogP1.31
Rot. Bonds5

About 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile

3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 114991577) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID114991577
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)c1cn[nH]c1N
InChIInChI=1S/C12H14N6/c13-4-2-6-18(11-8-16-17-12(11)14)9-10-3-1-5-15-7-10/h1,3,5,7-8H,2,6,9H2,(H3,14,16,17)
InChIKeyAHCIRKLEOXYKGG-UHFFFAOYSA-N
XLogP1.31
TPSA94.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
3-[2-(chloromethyl)-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 28946190
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
3-[2-cyanoethyl(pyridin-3-ylmethyl)amino]pyridine-4-carboxylic acid
CID 105062513
3-[(6-aminopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80754888
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 63669035
3-[(4-amino-1-methylpyrazol-3-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 103077826
3-[(3-amino-5-bromo-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61227873
3-[(5-bromopyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 66340342
3-[(2-chloropyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 62338506
3-[(6-hydrazinylpyrimidin-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 80916650
N-(2-cyanoethyl)-N-methyl-2-[methyl(pyridin-3-ylmethyl)amino]acetamide
CID 43401677

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile (CID 114991577) is 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile is N#CCCN(Cc1cccnc1)c1cn[nH]c1N.
What is the InChIKey of 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is AHCIRKLEOXYKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c13-4-2-6-18(11-8-16-17-12(11)14)9-10-3-1-5-15-7-10/h1,3,5,7-8H,2,6,9H2,(H3,14,16,17).
What are the key properties of 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 242.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-pyrazol-4-yl)-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 114991577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).