2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile

C15H10F3N5 — CID 168545553

IUPAC2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile
SMILESCc1cc(C(F)(F)F)n(-c2ccc(NC=C(C#N)C#N)cc2)n1
InChIInChI=1S/C15H10F3N5/c1-10-6-14(15(16,17)18)23(22-10)13-4-2-12(3-5-13)21-9-11(7-19)8-20/h2-6,9,21H,1H3
InChIKeyQMUWGCUOQDKBJO-UHFFFAOYSA-N
MW317.27 g/mol
LogP3.54
Rot. Bonds3

About 2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile

2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile (PubChem CID 168545553) has the molecular formula C15H10F3N5 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile
PubChem CID168545553
Molecular FormulaC15H10F3N5
Molecular Weight317.27 g/mol
Exact Mass317.09
IUPAC Name2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile
SMILESCc1cc(C(F)(F)F)n(-c2ccc(NC=C(C#N)C#N)cc2)n1
InChIInChI=1S/C15H10F3N5/c1-10-6-14(15(16,17)18)23(22-10)13-4-2-12(3-5-13)21-9-11(7-19)8-20/h2-6,9,21H,1H3
InChIKeyQMUWGCUOQDKBJO-UHFFFAOYSA-N
XLogP3.54
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 53.54
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-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile (CID 168545553) is 2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile is Cc1cc(C(F)(F)F)n(-c2ccc(NC=C(C#N)C#N)cc2)n1.
What is the InChIKey of 2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile?
The InChIKey is QMUWGCUOQDKBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N5/c1-10-6-14(15(16,17)18)23(22-10)13-4-2-12(3-5-13)21-9-11(7-19)8-20/h2-6,9,21H,1H3.
What are the key properties of 2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile?
2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile has a molecular weight of 317.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).