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

C20H16ClFN2O3 — CID 6373307

IUPAC(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
SMILESCC1=NN(c2ccc(F)cc2)C(=O)C1C/C(=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C20H16ClFN2O3/c1-12-18(19(25)24(23-12)17-8-6-16(22)7-9-17)11-14(20(26)27)10-13-2-4-15(21)5-3-13/h2-10,18H,11H2,1H3,(H,26,27)/b14-10-
InChIKeyNYQVYZVBJLYIIS-UVTDQMKNSA-N
MW386.81 g/mol
LogP4.38
Rot. Bonds5

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

(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid (PubChem CID 6373307) has the molecular formula C20H16ClFN2O3 and a molecular weight of 386.81 g/mol. Its IUPAC name is (Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
PubChem CID6373307
Molecular FormulaC20H16ClFN2O3
Molecular Weight386.81 g/mol
Exact Mass386.08
IUPAC Name(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
SMILESCC1=NN(c2ccc(F)cc2)C(=O)C1C/C(=C/c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C20H16ClFN2O3/c1-12-18(19(25)24(23-12)17-8-6-16(22)7-9-17)11-14(20(26)27)10-13-2-4-15(21)5-3-13/h2-10,18H,11H2,1H3,(H,26,27)/b14-10-
InChIKeyNYQVYZVBJLYIIS-UVTDQMKNSA-N
XLogP4.38
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.81
LogP ≤ 54.38
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

2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 3687707
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
(Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373439
(Z)-3-(4-chlorophenyl)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6368348
2-[[1-(4-bromophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-chlorophenyl)prop-2-enoic acid
CID 3701405
3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 3714028
(Z)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 6368346
(Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid
CID 6370193
(Z)-3-(4-bromophenyl)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373511
(Z)-2-[[3-ethyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 6371984
(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 1202306

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid (CID 6373307) is (Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid is CC1=NN(c2ccc(F)cc2)C(=O)C1C/C(=C/c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of (Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
The InChIKey is NYQVYZVBJLYIIS-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H16ClFN2O3/c1-12-18(19(25)24(23-12)17-8-6-16(22)7-9-17)11-14(20(26)27)10-13-2-4-15(21)5-3-13/h2-10,18H,11H2,1H3,(H,26,27)/b14-10-.
What are the key properties of (Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid?
(Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid has a molecular weight of 386.81 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 6373307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).