ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate

C25H23N3O4S — CID 2340402

IUPACethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1C
InChIInChI=1S/C25H23N3O4S/c1-4-32-25(30)23-16(2)14-21(33-23)26-24(29)20-15-28(18-8-6-5-7-9-18)27-22(20)17-10-12-19(31-3)13-11-17/h5-15H,4H2,1-3H3,(H,26,29)
InChIKeyUBJVPIZBBFARLG-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.35
Rot. Bonds7

About ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate

ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 2340402) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID2340402
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Nameethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1C
InChIInChI=1S/C25H23N3O4S/c1-4-32-25(30)23-16(2)14-21(33-23)26-24(29)20-15-28(18-8-6-5-7-9-18)27-22(20)17-10-12-19(31-3)13-11-17/h5-15H,4H2,1-3H3,(H,26,29)
InChIKeyUBJVPIZBBFARLG-UHFFFAOYSA-N
XLogP5.35
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoate
CID 1340433
ethyl 3-methyl-5-[(1-phenylpyrazole-4-carbonyl)amino]thiophene-2-carboxylate
CID 55414035
N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 70687976
N-(2,5-dimethylpyrazol-3-yl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55669333
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
N-(2-fluoro-5-methylphenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 26881990
N-(2-bromophenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 23935617
ethyl 4-[(1,3-diphenylpyrazole-4-carbonyl)amino]benzoate
CID 1355724
N-(2,5-difluorophenyl)-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55344475
3-(4-methoxyphenyl)-1-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrazole-4-carboxamide
CID 38782559
N-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 55576920
3-(4-methoxyphenyl)-N-pentyl-1-phenylpyrazole-4-carboxamide
CID 18205735

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate (CID 2340402) is ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)cc1C.
What is the InChIKey of ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is UBJVPIZBBFARLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-4-32-25(30)23-16(2)14-21(33-23)26-24(29)20-15-28(18-8-6-5-7-9-18)27-22(20)17-10-12-19(31-3)13-11-17/h5-15H,4H2,1-3H3,(H,26,29).
What are the key properties of ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 461.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2340402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).