2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

C21H16F4N2O3 — CID 3687707

IUPAC2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC1=NN(c2ccc(F)cc2)C(=O)C1CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H16F4N2O3/c1-12-18(19(28)27(26-12)17-8-6-16(22)7-9-17)11-14(20(29)30)10-13-2-4-15(5-3-13)21(23,24)25/h2-10,18H,11H2,1H3,(H,29,30)
InChIKeyVFNUIJPHMJWOGS-UHFFFAOYSA-N
MW420.36 g/mol
LogP4.74
Rot. Bonds5

About 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 3687707) has the molecular formula C21H16F4N2O3 and a molecular weight of 420.36 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID3687707
Molecular FormulaC21H16F4N2O3
Molecular Weight420.36 g/mol
Exact Mass420.11
IUPAC Name2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESCC1=NN(c2ccc(F)cc2)C(=O)C1CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H16F4N2O3/c1-12-18(19(28)27(26-12)17-8-6-16(22)7-9-17)11-14(20(29)30)10-13-2-4-15(5-3-13)21(23,24)25/h2-10,18H,11H2,1H3,(H,29,30)
InChIKeyVFNUIJPHMJWOGS-UHFFFAOYSA-N
XLogP4.74
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.36
LogP ≤ 54.74
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

(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373307
(Z)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 6371984
(Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373439
(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 6368346
3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 3714028
3-(4-chlorophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 3714024
(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-(4-fluorophenyl)prop-2-enoic acid
CID 6370190
2-[[1-(4-bromophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-chlorophenyl)prop-2-enoic acid
CID 3701405
CID 88907622
CID 88907622
5-methyl-2-phenyl-4-prop-2-ynyl-4H-pyrazol-3-one
CID 164681322
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate
CID 98124950

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 3687707) is 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is CC1=NN(c2ccc(F)cc2)C(=O)C1CC(=Cc1ccc(C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is VFNUIJPHMJWOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N2O3/c1-12-18(19(28)27(26-12)17-8-6-16(22)7-9-17)11-14(20(29)30)10-13-2-4-15(5-3-13)21(23,24)25/h2-10,18H,11H2,1H3,(H,29,30).
What are the key properties of 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 420.36 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 3687707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).