dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate

C24H19N3O5S — CID 16552895

IUPACdimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C24H19N3O5S/c1-31-23(29)15-11-16(24(30)32-2)13-17(12-15)25-22(28)20-14-19(21-9-6-10-33-21)26-27(20)18-7-4-3-5-8-18/h3-14H,1-2H3,(H,25,28)
InChIKeyMBPJIVBHAYDHKU-UHFFFAOYSA-N
MW461.50 g/mol
LogP4.43
Rot. Bonds6

About dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 16552895) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID16552895
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Namedimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc(C(=O)OC)c1
InChIInChI=1S/C24H19N3O5S/c1-31-23(29)15-11-16(24(30)32-2)13-17(12-15)25-22(28)20-14-19(21-9-6-10-33-21)26-27(20)18-7-4-3-5-8-18/h3-14H,1-2H3,(H,25,28)
InChIKeyMBPJIVBHAYDHKU-UHFFFAOYSA-N
XLogP4.43
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methoxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7899964
dimethyl 5-[(3-cyclopropyl-1-phenylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
CID 26737011
N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 16603096
N-(2-ethoxyphenyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 2580293
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 16557769
N'-(4-fluorobenzoyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carbohydrazide
CID 7946021
N-(2,2-diethoxyethyl)-1-phenyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4787832
1-phenyl-N-[(1S)-1-pyridin-4-ylethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 40551893
3-oxobutan-2-yl 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503779
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 7249590
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 8560814
[2-(2-acetylanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503754

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate (CID 16552895) is dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is MBPJIVBHAYDHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-31-23(29)15-11-16(24(30)32-2)13-17(12-15)25-22(28)20-14-19(21-9-6-10-33-21)26-27(20)18-7-4-3-5-8-18/h3-14H,1-2H3,(H,25,28).
What are the key properties of dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 461.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 16552895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).