(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide

C23H19ClF2N4O — CID 56584406

IUPAC(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NC(C#N)c3ccc(F)cc3F)c2Cl)cc1
InChIInChI=1S/C23H19ClF2N4O/c1-14-3-5-16(6-4-14)13-30-23(24)18(15(2)29-30)9-10-22(31)28-21(12-27)19-8-7-17(25)11-20(19)26/h3-11,21H,13H2,1-2H3,(H,28,31)/b10-9+
InChIKeyUFZROAGUIDMBCY-MDZDMXLPSA-N
MW440.88 g/mol
LogP4.87
Rot. Bonds6

About (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide (PubChem CID 56584406) has the molecular formula C23H19ClF2N4O and a molecular weight of 440.88 g/mol. Its IUPAC name is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
PubChem CID56584406
Molecular FormulaC23H19ClF2N4O
Molecular Weight440.88 g/mol
Exact Mass440.12
IUPAC Name(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NC(C#N)c3ccc(F)cc3F)c2Cl)cc1
InChIInChI=1S/C23H19ClF2N4O/c1-14-3-5-16(6-4-14)13-30-23(24)18(15(2)29-30)9-10-22(31)28-21(12-27)19-8-7-17(25)11-20(19)26/h3-11,21H,13H2,1-2H3,(H,28,31)/b10-9+
InChIKeyUFZROAGUIDMBCY-MDZDMXLPSA-N
XLogP4.87
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(3-hydroxypropyl)prop-2-enamide
CID 78854709
(E)-N-butan-2-yl-3-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enamide
CID 55334914
[(1R)-1-(4-fluorophenyl)ethyl] (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 7898288
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 134030646
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]prop-2-enamide
CID 33426934
2-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]propanamide
CID 134045724
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 8866457
3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methyl]prop-2-enamide
CID 76866163
N'-[3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]-1H-pyrrole-2-carbohydrazide
CID 78814262
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2,5-difluorophenyl)prop-2-enamide
CID 18230743
(E)-3-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 46663370
(Z)-3-(2-chlorophenyl)-N-[cyano-(2,4-difluorophenyl)methyl]but-2-enamide
CID 86904225

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide (CID 56584406) is (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)NC(C#N)c3ccc(F)cc3F)c2Cl)cc1.
What is the InChIKey of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
The InChIKey is UFZROAGUIDMBCY-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H19ClF2N4O/c1-14-3-5-16(6-4-14)13-30-23(24)18(15(2)29-30)9-10-22(31)28-21(12-27)19-8-7-17(25)11-20(19)26/h3-11,21H,13H2,1-2H3,(H,28,31)/b10-9+.
What are the key properties of (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide?
(E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide has a molecular weight of 440.88 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[cyano-(2,4-difluorophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 56584406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).