4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine

C13H23N5 — CID 160616970

IUPAC4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine
SMILESCC/C=N/CCCC#N.CCCn1nccc1N
InChIInChI=1S/C7H12N2.C6H11N3/c1-2-6-9-7-4-3-5-8;1-2-5-9-6(7)3-4-8-9/h6H,2-4,7H2,1H3;3-4H,2,5,7H2,1H3/b9-6+;
InChIKeyRGFIOCXAQRGIDO-MLBSPLJJSA-N
MW249.36 g/mol
LogP2.65
Rot. Bonds6

About 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine

4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine (PubChem CID 160616970) has the molecular formula C13H23N5 and a molecular weight of 249.36 g/mol. Its IUPAC name is 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine.

Molecular Properties

Compound Name4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine
PubChem CID160616970
Molecular FormulaC13H23N5
Molecular Weight249.36 g/mol
Exact Mass249.20
IUPAC Name4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine
SMILESCC/C=N/CCCC#N.CCCn1nccc1N
InChIInChI=1S/C7H12N2.C6H11N3/c1-2-6-9-7-4-3-5-8;1-2-5-9-6(7)3-4-8-9/h6H,2-4,7H2,1H3;3-4H,2,5,7H2,1H3/b9-6+;
InChIKeyRGFIOCXAQRGIDO-MLBSPLJJSA-N
XLogP2.65
TPSA79.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine?
The IUPAC name of 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine (CID 160616970) is 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine.
What is the SMILES notation for 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine?
The canonical SMILES for 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine is CC/C=N/CCCC#N.CCCn1nccc1N.
What is the InChIKey of 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine?
The InChIKey is RGFIOCXAQRGIDO-MLBSPLJJSA-N. The full InChI is InChI=1S/C7H12N2.C6H11N3/c1-2-6-9-7-4-3-5-8;1-2-5-9-6(7)3-4-8-9/h6H,2-4,7H2,1H3;3-4H,2,5,7H2,1H3/b9-6+;.
What are the key properties of 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine?
4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine has a molecular weight of 249.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylideneamino)butanenitrile;2-propylpyrazol-3-amine is sourced from PubChem (CID 160616970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).