N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

C20H16Cl2FN3O — CID 4968997

IUPACN-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2FN3O/c1-12-17(13(2)26(25-12)16-6-3-14(23)4-7-16)8-10-20(27)24-15-5-9-18(21)19(22)11-15/h3-11H,1-2H3,(H,24,27)
InChIKeyDFULIRILZVVXMI-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.59
Rot. Bonds4

About N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide

N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 4968997) has the molecular formula C20H16Cl2FN3O and a molecular weight of 404.27 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID4968997
Molecular FormulaC20H16Cl2FN3O
Molecular Weight404.27 g/mol
Exact Mass403.07
IUPAC NameN-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C=CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2FN3O/c1-12-17(13(2)26(25-12)16-6-3-14(23)4-7-16)8-10-20(27)24-15-5-9-18(21)19(22)11-15/h3-11H,1-2H3,(H,24,27)
InChIKeyDFULIRILZVVXMI-UHFFFAOYSA-N
XLogP5.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-N-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 8763394
N-(4-cyclopentylsulfonylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 55610507
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
(E)-N-[3-chloro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 46692727
3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-N-(4-fluorophenyl)prop-2-enamide
CID 832036
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 52653662
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55309626
S-[2-[[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56579927

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (CID 4968997) is N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C=CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is DFULIRILZVVXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O/c1-12-17(13(2)26(25-12)16-6-3-14(23)4-7-16)8-10-20(27)24-15-5-9-18(21)19(22)11-15/h3-11H,1-2H3,(H,24,27).
What are the key properties of N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 404.27 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4968997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).