4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide

C21H19F2N3O3 — CID 155311546

IUPAC4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide
SMILESC=CC(C)(F)c1cccc(NC(=O)C2(F)C(=O)N(c3ccc(O)cc3)N=C2C)c1
InChIInChI=1S/C21H19F2N3O3/c1-4-20(3,22)14-6-5-7-15(12-14)24-18(28)21(23)13(2)25-26(19(21)29)16-8-10-17(27)11-9-16/h4-12,27H,1H2,2-3H3,(H,24,28)
InChIKeyXUGOQSWGHMAAHH-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.83
Rot. Bonds5

About 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide

4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide (PubChem CID 155311546) has the molecular formula C21H19F2N3O3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide
PubChem CID155311546
Molecular FormulaC21H19F2N3O3
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide
SMILESC=CC(C)(F)c1cccc(NC(=O)C2(F)C(=O)N(c3ccc(O)cc3)N=C2C)c1
InChIInChI=1S/C21H19F2N3O3/c1-4-20(3,22)14-6-5-7-15(12-14)24-18(28)21(23)13(2)25-26(19(21)29)16-8-10-17(27)11-9-16/h4-12,27H,1H2,2-3H3,(H,24,28)
InChIKeyXUGOQSWGHMAAHH-UHFFFAOYSA-N
XLogP3.83
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-prop-2-enylpyrazole-4-carboxamide
CID 155311205
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide
CID 155311046
4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
CID 155311340
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxo-4-propylpyrazole-4-carboxamide
CID 155311592
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
4-(4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4129039
(Z)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126242502
1-N'-(5-methyl-1,2-oxazol-3-yl)-1-N-[3-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 108983378
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
3-tert-butyl-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 110423356
1,2,2,3-tetramethyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 4729479
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide?
The IUPAC name of 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide (CID 155311546) is 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide.
What is the SMILES notation for 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide?
The canonical SMILES for 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide is C=CC(C)(F)c1cccc(NC(=O)C2(F)C(=O)N(c3ccc(O)cc3)N=C2C)c1.
What is the InChIKey of 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide?
The InChIKey is XUGOQSWGHMAAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O3/c1-4-20(3,22)14-6-5-7-15(12-14)24-18(28)21(23)13(2)25-26(19(21)29)16-8-10-17(27)11-9-16/h4-12,27H,1H2,2-3H3,(H,24,28).
What are the key properties of 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide?
4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide has a molecular weight of 399.40 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-(2-fluorobut-3-en-2-yl)phenyl]-1-(4-hydroxyphenyl)-3-methyl-5-oxopyrazole-4-carboxamide is sourced from PubChem (CID 155311546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).