methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate

C18H14N2O3S — CID 44609079

IUPACmethyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1
InChIInChI=1S/C18H14N2O3S/c1-23-18(22)14-6-4-13(5-7-14)17(21)20-11-10-15(19-20)8-9-16-3-2-12-24-16/h2-12H,1H3/b9-8+
InChIKeyPLXGESFUIYJCPQ-CMDGGOBGSA-N
MW338.39 g/mol
LogP3.59
Rot. Bonds4

About methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate

methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate (PubChem CID 44609079) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate
PubChem CID44609079
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Namemethyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1
InChIInChI=1S/C18H14N2O3S/c1-23-18(22)14-6-4-13(5-7-14)17(21)20-11-10-15(19-20)8-9-16-3-2-12-24-16/h2-12H,1H3/b9-8+
InChIKeyPLXGESFUIYJCPQ-CMDGGOBGSA-N
XLogP3.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

thiophen-3-yl-[3-(2-thiophen-2-ylethenyl)pyrazol-1-yl]methanone
CID 66962023
thiophen-2-yl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone
CID 42634273
N-phenyl-3-(2-thiophen-2-ylethenyl)pyrazole-1-carboxamide
CID 66955096
methyl 3-[3-[(E)-2-(furan-2-yl)ethenyl]pyrazole-1-carbonyl]benzoate;methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate;phenyl-[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]methanone;4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzonitrile;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[2-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[3-(trifluoromethoxy)phenyl]methanone;[3-[(E)-2-thiophen-2-ylethenyl]pyrazol-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 158848354
methyl 3-[(E)-2-thiophen-2-ylethenyl]benzoate
CID 155479747
N-(1-methylpyrrolidin-3-yl)-3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carboxamide
CID 165407935
methyl 2-[(E)-2-thiophen-2-ylethenyl]-1,3-thiazole-5-carboxylate
CID 122136157
methyl 4-[[2-oxo-2-[(2Z)-2-(thiophen-2-ylmethylidene)hydrazinyl]acetyl]amino]benzoate
CID 133240887
methyl 4-oxo-6-[(E)-2-thiophen-2-ylethenyl]pyran-2-carboxylate
CID 162787640
methyl 2-methoxy-6-(2-thiophen-2-ylethenyl)benzoate
CID 75210644
methyl 4-chloro-3-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
CID 8909985
methyl 4-[[5-(3-thiophen-2-ylprop-2-enoylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 4812454

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate (CID 44609079) is methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)n2ccc(/C=C/c3cccs3)n2)cc1.
What is the InChIKey of methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate?
The InChIKey is PLXGESFUIYJCPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14N2O3S/c1-23-18(22)14-6-4-13(5-7-14)17(21)20-11-10-15(19-20)8-9-16-3-2-12-24-16/h2-12H,1H3/b9-8+.
What are the key properties of methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate?
methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate has a molecular weight of 338.39 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(E)-2-thiophen-2-ylethenyl]pyrazole-1-carbonyl]benzoate is sourced from PubChem (CID 44609079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).