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

C22H18ClN3O3 — CID 6370193

IUPAC(Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid
SMILESCCC1=NN(c2ccc(Cl)cc2)C(=O)C1C/C(=C/c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C22H18ClN3O3/c1-2-20-19(21(27)26(25-20)18-9-7-17(23)8-10-18)12-16(22(28)29)11-14-3-5-15(13-24)6-4-14/h3-11,19H,2,12H2,1H3,(H,28,29)/b16-11-
InChIKeyJPUXVXRRQBULFA-WJDWOHSUSA-N
MW407.86 g/mol
LogP4.50
Rot. Bonds6

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

(Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid (PubChem CID 6370193) has the molecular formula C22H18ClN3O3 and a molecular weight of 407.86 g/mol. Its IUPAC name is (Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid
PubChem CID6370193
Molecular FormulaC22H18ClN3O3
Molecular Weight407.86 g/mol
Exact Mass407.10
IUPAC Name(Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid
SMILESCCC1=NN(c2ccc(Cl)cc2)C(=O)C1C/C(=C/c1ccc(C#N)cc1)C(=O)O
InChIInChI=1S/C22H18ClN3O3/c1-2-20-19(21(27)26(25-20)18-9-7-17(23)8-10-18)12-16(22(28)29)11-14-3-5-15(13-24)6-4-14/h3-11,19H,2,12H2,1H3,(H,28,29)/b16-11-
InChIKeyJPUXVXRRQBULFA-WJDWOHSUSA-N
XLogP4.50
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.86
LogP ≤ 54.50
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

2-[[1-(4-bromophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-chlorophenyl)prop-2-enoic acid
CID 3701405
3-(4-chlorophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 3714024
(Z)-3-(4-chlorophenyl)-2-[[1-(4-chlorophenyl)-5-oxo-3-propyl-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6368348
3-(4-bromophenyl)-2-[[3-ethyl-1-(4-fluorophenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 3714028
(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-chlorophenyl)-2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373307
(Z)-3-(4-bromophenyl)-2-[[3-methyl-1-(4-methylphenyl)-5-oxo-4H-pyrazol-4-yl]methyl]prop-2-enoic acid
CID 6373439
2-[[1-(4-fluorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 3687707
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
(4S)-2-(4-chlorophenyl)-4-ethyl-5-methyl-4H-pyrazol-3-one
CID 1202306
3-(4-chlorophenyl)-5-ethyl-6-methyl-6H-1,3,4-oxadiazin-2-one
CID 56692867
(Z)-3-(4-cyanophenyl)-2-methylprop-2-enoic acid
CID 55255959

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid (CID 6370193) is (Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid is CCC1=NN(c2ccc(Cl)cc2)C(=O)C1C/C(=C/c1ccc(C#N)cc1)C(=O)O.
What is the InChIKey of (Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid?
The InChIKey is JPUXVXRRQBULFA-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H18ClN3O3/c1-2-20-19(21(27)26(25-20)18-9-7-17(23)8-10-18)12-16(22(28)29)11-14-3-5-15(13-24)6-4-14/h3-11,19H,2,12H2,1H3,(H,28,29)/b16-11-.
What are the key properties of (Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid?
(Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid has a molecular weight of 407.86 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[1-(4-chlorophenyl)-3-ethyl-5-oxo-4H-pyrazol-4-yl]methyl]-3-(4-cyanophenyl)prop-2-enoic acid is sourced from PubChem (CID 6370193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).