2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile

C14H10BrN5 — CID 168543532

IUPAC2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C14H10BrN5/c15-13-8-19-20(10-13)9-11-2-1-3-14(4-11)18-7-12(5-16)6-17/h1-4,7-8,10,18H,9H2
InChIKeyGIVKGQPLBPUAOJ-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.04
Rot. Bonds4

About 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile

2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile (PubChem CID 168543532) has the molecular formula C14H10BrN5 and a molecular weight of 328.17 g/mol. Its IUPAC name is 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
PubChem CID168543532
Molecular FormulaC14H10BrN5
Molecular Weight328.17 g/mol
Exact Mass327.01
IUPAC Name2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C14H10BrN5/c15-13-8-19-20(10-13)9-11-2-1-3-14(4-11)18-7-12(5-16)6-17/h1-4,7-8,10,18H,9H2
InChIKeyGIVKGQPLBPUAOJ-UHFFFAOYSA-N
XLogP3.04
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.04
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

1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol
CID 168638839
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
CID 22206753
2-[(3-benzylanilino)methylidene]propanedinitrile
CID 168541815
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,5-dichlorobenzenesulfonamide
CID 22206752
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chlorobenzenesulfonamide
CID 22206733
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 19506868
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chloro-1-methylpyrazole-3-carboxamide
CID 19263693
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 22206741
3-(4-bromopyrazol-1-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 19561765
(1Z)-2-amino-N-[4-[(4-bromopyrazol-1-yl)methyl]anilino]-2-iminoethanimidoyl cyanide
CID 172977722
2-[1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489694
1-[(3-azidophenyl)methyl]-4-bromopyrazole
CID 169325657

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile (CID 168543532) is 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1cccc(Cn2cc(Br)cn2)c1.
What is the InChIKey of 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile?
The InChIKey is GIVKGQPLBPUAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5/c15-13-8-19-20(10-13)9-11-2-1-3-14(4-11)18-7-12(5-16)6-17/h1-4,7-8,10,18H,9H2.
What are the key properties of 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile?
2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile has a molecular weight of 328.17 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168543532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).