3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

C20H13Cl2FN4O — CID 3599697

IUPAC3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H13Cl2FN4O/c1-12-18(19(22)27(26-12)17-4-2-3-14(21)10-17)9-13(11-24)20(28)25-16-7-5-15(23)6-8-16/h2-10H,1H3,(H,25,28)
InChIKeyFPCHZCOLBFFFJI-UHFFFAOYSA-N
MW415.26 g/mol
LogP5.17
Rot. Bonds4

About 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide

3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (PubChem CID 3599697) has the molecular formula C20H13Cl2FN4O and a molecular weight of 415.26 g/mol. Its IUPAC name is 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
PubChem CID3599697
Molecular FormulaC20H13Cl2FN4O
Molecular Weight415.26 g/mol
Exact Mass414.05
IUPAC Name3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C20H13Cl2FN4O/c1-12-18(19(22)27(26-12)17-4-2-3-14(21)10-17)9-13(11-24)20(28)25-16-7-5-15(23)6-8-16/h2-10H,1H3,(H,25,28)
InChIKeyFPCHZCOLBFFFJI-UHFFFAOYSA-N
XLogP5.17
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.26
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3984097
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 3884810
(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-phenylprop-2-enamide
CID 166403522
4-[[(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 18284746
3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 4022534
(E)-3-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-(4-chloro-2-pyridinyl)-2-cyanoprop-2-enamide
CID 166424795
2-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]propanedinitrile
CID 2635616
(Z)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyanoprop-2-enehydrazide
CID 10040556
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 9446836
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 92534730
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865681

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide (CID 3599697) is 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1C=C(C#N)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
The InChIKey is FPCHZCOLBFFFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl2FN4O/c1-12-18(19(22)27(26-12)17-4-2-3-14(21)10-17)9-13(11-24)20(28)25-16-7-5-15(23)6-8-16/h2-10H,1H3,(H,25,28).
What are the key properties of 3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide?
3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide has a molecular weight of 415.26 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 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-cyano-N-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 3599697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).