3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile

C18H12Cl2N4 — CID 4056061

IUPAC3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)c1ccccn1
InChIInChI=1S/C18H12Cl2N4/c1-12-16(9-13(11-21)17-7-2-3-8-22-17)18(20)24(23-12)15-6-4-5-14(19)10-15/h2-10H,1H3
InChIKeyDWIVMUOCTKCOGQ-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.95
Rot. Bonds3

About 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile

3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 4056061) has the molecular formula C18H12Cl2N4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
PubChem CID4056061
Molecular FormulaC18H12Cl2N4
Molecular Weight355.23 g/mol
Exact Mass354.04
IUPAC Name3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)c1ccccn1
InChIInChI=1S/C18H12Cl2N4/c1-12-16(9-13(11-21)17-7-2-3-8-22-17)18(20)24(23-12)15-6-4-5-14(19)10-15/h2-10H,1H3
InChIKeyDWIVMUOCTKCOGQ-UHFFFAOYSA-N
XLogP4.95
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.95
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

(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 47005650
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
(E)-3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 18276617
(E)-3-[5-chloro-1-[(3-methoxyphenyl)methyl]-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile
CID 47006188
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(3,5-dichlorophenyl)prop-2-enamide
CID 3668085
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 5082275
3-(2,6-dichlorophenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 3664547
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-3-methyl-1-phenylpyrazol-4-yl)-2-(6-chloro-4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 135488659
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649
(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide
CID 166424795

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile (CID 4056061) is 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)c1ccccn1.
What is the InChIKey of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is DWIVMUOCTKCOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4/c1-12-16(9-13(11-21)17-7-2-3-8-22-17)18(20)24(23-12)15-6-4-5-14(19)10-15/h2-10H,1H3.
What are the key properties of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile?
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 355.23 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 4056061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).