methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate

C23H20N2O4S — CID 5471658

IUPACmethyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate
SMILESCOC(=O)/C=C\S/C(=C(/c1ccccc1)n1ccc(C(=O)OC)n1)c1ccccc1
InChIInChI=1S/C23H20N2O4S/c1-28-20(26)14-16-30-22(18-11-7-4-8-12-18)21(17-9-5-3-6-10-17)25-15-13-19(24-25)23(27)29-2/h3-16H,1-2H3/b16-14-,22-21-
InChIKeyMLUSCGLGARAUJY-VJSMIHFMSA-N
MW420.49 g/mol
LogP4.46
Rot. Bonds7

About methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate

methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate (PubChem CID 5471658) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate
PubChem CID5471658
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Namemethyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate
SMILESCOC(=O)/C=C\S/C(=C(/c1ccccc1)n1ccc(C(=O)OC)n1)c1ccccc1
InChIInChI=1S/C23H20N2O4S/c1-28-20(26)14-16-30-22(18-11-7-4-8-12-18)21(17-9-5-3-6-10-17)25-15-13-19(24-25)23(27)29-2/h3-16H,1-2H3/b16-14-,22-21-
InChIKeyMLUSCGLGARAUJY-VJSMIHFMSA-N
XLogP4.46
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate (CID 5471658) is methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate is COC(=O)/C=C\S/C(=C(/c1ccccc1)n1ccc(C(=O)OC)n1)c1ccccc1.
What is the InChIKey of methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate?
The InChIKey is MLUSCGLGARAUJY-VJSMIHFMSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-28-20(26)14-16-30-22(18-11-7-4-8-12-18)21(17-9-5-3-6-10-17)25-15-13-19(24-25)23(27)29-2/h3-16H,1-2H3/b16-14-,22-21-.
What are the key properties of methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate?
methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate has a molecular weight of 420.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(Z)-2-[(Z)-3-methoxy-3-oxoprop-1-enyl]sulfanyl-1,2-diphenylethenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 5471658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).