ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate

C24H20FN3O3S — CID 46094078

IUPACethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)Cc3cccs3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C24H20FN3O3S/c1-2-31-24(30)20-15-22(28(27-20)21-11-4-3-10-19(21)25)16-7-5-8-17(13-16)26-23(29)14-18-9-6-12-32-18/h3-13,15H,2,14H2,1H3,(H,26,29)
InChIKeyPCBBCIDVRUOTHN-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.10
Rot. Bonds7

About ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate

ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate (PubChem CID 46094078) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate
PubChem CID46094078
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Nameethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccc(NC(=O)Cc3cccs3)c2)n(-c2ccccc2F)n1
InChIInChI=1S/C24H20FN3O3S/c1-2-31-24(30)20-15-22(28(27-20)21-11-4-3-10-19(21)25)16-7-5-8-17(13-16)26-23(29)14-18-9-6-12-32-18/h3-13,15H,2,14H2,1H3,(H,26,29)
InChIKeyPCBBCIDVRUOTHN-UHFFFAOYSA-N
XLogP5.10
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-({[1-(5-{[(2S)-2-aminopropanamido]methyl}thiophen-3-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]formamido}methyl)benzoate
CID 25218477
Methyl 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
CID 4460332
2-Phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(3-nitroanilino)-2-oxoethyl] ester
CID 2437415
[2-(4-Fluoro-3-nitroanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2438020
[2-(4-Methyl-3-nitroanilino)-2-oxoethyl] 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
CID 2449636
[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503751
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503838
Ethyl 1-(thiophene-3-carbonyl)indazole-3-carboxylate
CID 56659691
Methyl 1-(thiophene-3-carbonyl)indazole-3-carboxylate
CID 56663151
2,2,2-Trifluoroethyl 1-(thiophene-3-carbonyl)indazole-3-carboxylate
CID 56663155
Propan-2-yl 1-(thiophene-3-carbonyl)indazole-3-carboxylate
CID 56666606
(2-Amino-2-oxoethyl) 2-phenyl-5-thiophen-2-ylpyrazole-3-carboxylate
CID 2575240

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate (CID 46094078) is ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccc(NC(=O)Cc3cccs3)c2)n(-c2ccccc2F)n1.
What is the InChIKey of ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate?
The InChIKey is PCBBCIDVRUOTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-2-31-24(30)20-15-22(28(27-20)21-11-4-3-10-19(21)25)16-7-5-8-17(13-16)26-23(29)14-18-9-6-12-32-18/h3-13,15H,2,14H2,1H3,(H,26,29).
What are the key properties of ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate?
ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate has a molecular weight of 449.51 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluorophenyl)-5-[3-[(2-thiophen-2-ylacetyl)amino]phenyl]pyrazole-3-carboxylate is sourced from PubChem (CID 46094078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).