2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile

C14H11N5 — CID 168545313

IUPAC2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1Cn1cccn1
InChIInChI=1S/C14H11N5/c15-8-12(9-16)10-17-14-5-2-1-4-13(14)11-19-7-3-6-18-19/h1-7,10,17H,11H2
InChIKeyWPHXJBGLVQCHRI-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.27
Rot. Bonds4

About 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile

2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile (PubChem CID 168545313) has the molecular formula C14H11N5 and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile
PubChem CID168545313
Molecular FormulaC14H11N5
Molecular Weight249.28 g/mol
Exact Mass249.10
IUPAC Name2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1Cn1cccn1
InChIInChI=1S/C14H11N5/c15-8-12(9-16)10-17-14-5-2-1-4-13(14)11-19-7-3-6-18-19/h1-7,10,17H,11H2
InChIKeyWPHXJBGLVQCHRI-UHFFFAOYSA-N
XLogP2.27
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.27
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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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 43693889
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168544160
(E)-4-oxo-4-[2-(pyrazol-1-ylmethyl)anilino]but-2-enoic acid
CID 60941126
3-[[2-(pyrazol-1-ylmethyl)anilino]methyl]phenol
CID 43693851
N-cyclopentyl-2-(pyrazol-1-ylmethyl)aniline
CID 43693822
N-[(3-methyloxetan-3-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 107235050
1-[2-(pyrazol-1-ylmethyl)phenyl]pyrazole
CID 101492467
N-[(1-ethylpyrazol-4-yl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 103818614
methyl 2-[2-(pyrazol-1-ylmethyl)anilino]propanoate
CID 66173912
N-(piperidin-4-ylmethyl)-2-(pyrazol-1-ylmethyl)aniline
CID 79708171
3-[2-(2-pyrazol-1-ylethoxy)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344934
2-amino-4-methyl-N-[2-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 43705539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile (CID 168545313) is 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccccc1Cn1cccn1.
What is the InChIKey of 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile?
The InChIKey is WPHXJBGLVQCHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5/c15-8-12(9-16)10-17-14-5-2-1-4-13(14)11-19-7-3-6-18-19/h1-7,10,17H,11H2.
What are the key properties of 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile?
2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile has a molecular weight of 249.28 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(pyrazol-1-ylmethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).