2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile

C14H8Cl2N4 — CID 2635616

IUPAC2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C#N
InChIInChI=1S/C14H8Cl2N4/c1-9-13(5-10(7-17)8-18)14(16)20(19-9)12-4-2-3-11(15)6-12/h2-6H,1H3
InChIKeyLNZLGAKFWFHJKQ-UHFFFAOYSA-N
MW303.15 g/mol
LogP3.92
Rot. Bonds2

About 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile

2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile (PubChem CID 2635616) has the molecular formula C14H8Cl2N4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
PubChem CID2635616
Molecular FormulaC14H8Cl2N4
Molecular Weight303.15 g/mol
Exact Mass302.01
IUPAC Name2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C#N
InChIInChI=1S/C14H8Cl2N4/c1-9-13(5-10(7-17)8-18)14(16)20(19-9)12-4-2-3-11(15)6-12/h2-6H,1H3
InChIKeyLNZLGAKFWFHJKQ-UHFFFAOYSA-N
XLogP3.92
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 4056061
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 3668085
(E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18276617
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 3599697
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 3884810
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 5082275
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3984097
5-chloro-1-(3-chlorophenyl)-3,4-dimethylpyrazole
CID 66021982
2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]propanedinitrile
CID 3771083
ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3949229
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135488659
3-[5-chloro-1-(4-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enamide
CID 4543971

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile (CID 2635616) is 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C#N.
What is the InChIKey of 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile?
The InChIKey is LNZLGAKFWFHJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2N4/c1-9-13(5-10(7-17)8-18)14(16)20(19-9)12-4-2-3-11(15)6-12/h2-6H,1H3.
What are the key properties of 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile?
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile has a molecular weight of 303.15 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile is sourced from PubChem (CID 2635616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).