2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile

C8H7N5 — CID 2808770

IUPAC2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile
SMILESCn1nccc1NC=C(C#N)C#N
InChIInChI=1S/C8H7N5/c1-13-8(2-3-12-13)11-6-7(4-9)5-10/h2-3,6,11H,1H3
InChIKeyPNAHFCNWDASRDO-UHFFFAOYSA-N
MW173.18 g/mol
LogP0.76
Rot. Bonds2

About 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile

2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile (PubChem CID 2808770) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile
PubChem CID2808770
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile
SMILESCn1nccc1NC=C(C#N)C#N
InChIInChI=1S/C8H7N5/c1-13-8(2-3-12-13)11-6-7(4-9)5-10/h2-3,6,11H,1H3
InChIKeyPNAHFCNWDASRDO-UHFFFAOYSA-N
XLogP0.76
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile?
The IUPAC name of 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile (CID 2808770) is 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile is Cn1nccc1NC=C(C#N)C#N.
What is the InChIKey of 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile?
The InChIKey is PNAHFCNWDASRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c1-13-8(2-3-12-13)11-6-7(4-9)5-10/h2-3,6,11H,1H3.
What are the key properties of 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile?
2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile has a molecular weight of 173.18 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methylpyrazol-3-yl)amino]methylidene]propanedinitrile is sourced from PubChem (CID 2808770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).