2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile

C14H10BrN5 — CID 168545117

IUPAC2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile
SMILESCn1cc(Br)c(-c2cccc(NC=C(C#N)C#N)c2)n1
InChIInChI=1S/C14H10BrN5/c1-20-9-13(15)14(19-20)11-3-2-4-12(5-11)18-8-10(6-16)7-17/h2-5,8-9,18H,1H3
InChIKeyXEULHAYJPAQECC-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.19
Rot. Bonds3

About 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile

2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile (PubChem CID 168545117) has the molecular formula C14H10BrN5 and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile
PubChem CID168545117
Molecular FormulaC14H10BrN5
Molecular Weight328.17 g/mol
Exact Mass327.01
IUPAC Name2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile
SMILESCn1cc(Br)c(-c2cccc(NC=C(C#N)C#N)c2)n1
InChIInChI=1S/C14H10BrN5/c1-20-9-13(15)14(19-20)11-3-2-4-12(5-11)18-8-10(6-16)7-17/h2-5,8-9,18H,1H3
InChIKeyXEULHAYJPAQECC-UHFFFAOYSA-N
XLogP3.19
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.19
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-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile (CID 168545117) is 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile is Cn1cc(Br)c(-c2cccc(NC=C(C#N)C#N)c2)n1.
What is the InChIKey of 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile?
The InChIKey is XEULHAYJPAQECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5/c1-20-9-13(15)14(19-20)11-3-2-4-12(5-11)18-8-10(6-16)7-17/h2-5,8-9,18H,1H3.
What are the key properties of 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile?
2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile has a molecular weight of 328.17 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-bromo-1-methylpyrazol-3-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168545117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).