methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate

C22H20N2O3 — CID 52753953

IUPACmethyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H20N2O3/c1-15-21(16(2)24(23-15)19-7-5-4-6-8-19)20(25)14-11-17-9-12-18(13-10-17)22(26)27-3/h4-14H,1-3H3/b14-11+
InChIKeyYCMXEZWZYVTKPD-SDNWHVSQSA-N
MW360.41 g/mol
LogP4.17
Rot. Bonds5

About methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate (PubChem CID 52753953) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
PubChem CID52753953
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Namemethyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C22H20N2O3/c1-15-21(16(2)24(23-15)19-7-5-4-6-8-19)20(25)14-11-17-9-12-18(13-10-17)22(26)27-3/h4-14H,1-3H3/b14-11+
InChIKeyYCMXEZWZYVTKPD-SDNWHVSQSA-N
XLogP4.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 47824633
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 47824634
(E)-3-(3,4-difluorophenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 52753952
(E)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 52753947
3-(2,3-dimethoxyphenyl)-1-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 75269388
3-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47824624
methyl 1-phenyl-5-(phenylcarbamoyl)-4-(3-phenylprop-2-enoyl)pyrazole-3-carboxylate
CID 142767099
methyl 4-[(E)-3-oxo-3-pyridin-4-ylprop-1-enyl]benzoate
CID 10038604
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
methyl 4-[[(5-chloro-3-methyl-1-phenylpyrazole-4-carbonyl)amino]methyl]benzoate
CID 46601601
methyl 4-[(E)-3-oxo-3-[(1-phenylpyrazol-3-yl)amino]prop-1-enyl]benzoate
CID 55536417
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate (CID 52753953) is methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate?
The InChIKey is YCMXEZWZYVTKPD-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-15-21(16(2)24(23-15)19-7-5-4-6-8-19)20(25)14-11-17-9-12-18(13-10-17)22(26)27-3/h4-14H,1-3H3/b14-11+.
What are the key properties of methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate has a molecular weight of 360.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 52753953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).