3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile

C13H7Cl2N5 — CID 78595972

IUPAC3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)c1[nH]nc(N)c1C#N
InChIInChI=1S/C13H7Cl2N5/c14-9-2-1-7(11(15)4-9)3-8(5-16)12-10(6-17)13(18)20-19-12/h1-4H,(H3,18,19,20)
InChIKeyZLMYRPFHYMSOAF-UHFFFAOYSA-N
MW304.14 g/mol
LogP3.23
Rot. Bonds2

About 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile (PubChem CID 78595972) has the molecular formula C13H7Cl2N5 and a molecular weight of 304.14 g/mol. Its IUPAC name is 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile
PubChem CID78595972
Molecular FormulaC13H7Cl2N5
Molecular Weight304.14 g/mol
Exact Mass303.01
IUPAC Name3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(Cl)cc1Cl)c1[nH]nc(N)c1C#N
InChIInChI=1S/C13H7Cl2N5/c14-9-2-1-7(11(15)4-9)3-8(5-16)12-10(6-17)13(18)20-19-12/h1-4H,(H3,18,19,20)
InChIKeyZLMYRPFHYMSOAF-UHFFFAOYSA-N
XLogP3.23
TPSA102.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.14
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-cyano-2-(2,4-dichlorophenyl)ethenyl]benzonitrile
CID 967403
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 17393042
2-(4-bromophenyl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 3302131
2-amino-4-(2,4-dichlorophenyl)-6-phenylpyridine-3-carbonitrile;2-[(2,4-dichlorophenyl)methylidene]propanedinitrile
CID 161083745
(Z)-2-(1,3-benzothiazol-2-yl)-3-(2,4-dichlorophenyl)prop-2-enenitrile
CID 7448091
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
3-(2,4-dichlorophenyl)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-3-yl]prop-2-enenitrile
CID 2768603
3-amino-5-(4-chloro-2-methylphenyl)-1H-pyrazole-4-carbonitrile
CID 70496979
3-(2,4-dichlorophenyl)-2-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
CID 2840537
2,4-dichloro-1-(2,2-difluoroethenyl)benzene
CID 101499085
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
(Z)-3-(2,4-dichlorophenyl)-2-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]prop-2-enenitrile
CID 92969026

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile (CID 78595972) is 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile is N#CC(=Cc1ccc(Cl)cc1Cl)c1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is ZLMYRPFHYMSOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2N5/c14-9-2-1-7(11(15)4-9)3-8(5-16)12-10(6-17)13(18)20-19-12/h1-4H,(H3,18,19,20).
What are the key properties of 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 304.14 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-cyano-2-(2,4-dichlorophenyl)ethenyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 78595972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).