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

C21H19ClFN3O2 — CID 8763394

IUPAC(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H19ClFN3O2/c1-13-18(14(2)26(25-13)17-7-5-16(23)6-8-17)9-11-21(27)24-19-12-15(22)4-10-20(19)28-3/h4-12H,1-3H3,(H,24,27)/b11-9+
InChIKeyBKZCIBNGRPXNKN-PKNBQFBNSA-N
MW399.85 g/mol
LogP4.94
Rot. Bonds5

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

(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 8763394) has the molecular formula C21H19ClFN3O2 and a molecular weight of 399.85 g/mol. Its IUPAC name is (E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID8763394
Molecular FormulaC21H19ClFN3O2
Molecular Weight399.85 g/mol
Exact Mass399.11
IUPAC Name(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
SMILESCOc1ccc(Cl)cc1NC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C21H19ClFN3O2/c1-13-18(14(2)26(25-13)17-7-5-16(23)6-8-17)9-11-21(27)24-19-12-15(22)4-10-20(19)28-3/h4-12H,1-3H3,(H,24,27)/b11-9+
InChIKeyBKZCIBNGRPXNKN-PKNBQFBNSA-N
XLogP4.94
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.94
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-(5-fluoro-2-methylphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 7961498
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 26914489
(E)-N-(2,4-difluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26359677
N-(5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 2144859
(E)-N-(2-bromo-4-fluorophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 52653662
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
(E)-N-[2-(difluoromethoxy)phenyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26894983
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
CID 26086463
(E)-N-(5-chloro-2-methoxyphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 8763498
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 55807631
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 92534730
N-(5-chloro-2-methoxyphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 881730

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide (CID 8763394) is (E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is COc1ccc(Cl)cc1NC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1C.
What is the InChIKey of (E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is BKZCIBNGRPXNKN-PKNBQFBNSA-N. The full InChI is InChI=1S/C21H19ClFN3O2/c1-13-18(14(2)26(25-13)17-7-5-16(23)6-8-17)9-11-21(27)24-19-12-15(22)4-10-20(19)28-3/h4-12H,1-3H3,(H,24,27)/b11-9+.
What are the key properties of (E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 399.85 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-chloro-2-methoxyphenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 8763394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).