N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C24H18F2N4O — CID 72687868

IUPACN-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccnc1)NCc1cc(F)ccc1F
InChIInChI=1S/C24H18F2N4O/c25-20-9-10-22(26)19(13-20)15-28-23(31)11-8-18-16-30(21-6-2-1-3-7-21)29-24(18)17-5-4-12-27-14-17/h1-14,16H,15H2,(H,28,31)
InChIKeyVTDRDBCHOIMDEG-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.54
Rot. Bonds6

About N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 72687868) has the molecular formula C24H18F2N4O and a molecular weight of 416.43 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID72687868
Molecular FormulaC24H18F2N4O
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC NameN-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1cccnc1)NCc1cc(F)ccc1F
InChIInChI=1S/C24H18F2N4O/c25-20-9-10-22(26)19(13-20)15-28-23(31)11-8-18-16-30(21-6-2-1-3-7-21)29-24(18)17-5-4-12-27-14-17/h1-14,16H,15H2,(H,28,31)
InChIKeyVTDRDBCHOIMDEG-UHFFFAOYSA-N
XLogP4.54
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.54
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)-N-(2,4-difluorophenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 9165077
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2423996
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 38283647
2-fluoro-N'-[(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 26799380
(E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-N-pyridin-3-ylprop-2-enamide
CID 26592504
(E)-N-(3-methoxypropyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 35742758
(E)-N-tert-butyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 78777734
N-[(2-fluorophenyl)methyl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 8871062
(E)-N'-methyl-N'-phenyl-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enehydrazide
CID 9479636
1-(4-phenylphenyl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-en-1-one
CID 2876111
(E)-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 86883149
(E)-N-(benzimidazol-1-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 34326933

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 72687868) is N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is O=C(C=Cc1cn(-c2ccccc2)nc1-c1cccnc1)NCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VTDRDBCHOIMDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O/c25-20-9-10-22(26)19(13-20)15-28-23(31)11-8-18-16-30(21-6-2-1-3-7-21)29-24(18)17-5-4-12-27-14-17/h1-14,16H,15H2,(H,28,31).
What are the key properties of N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 416.43 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 72687868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).