2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C22H22FN3O5S — CID 19514475

IUPAC2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)sc(C(=O)OCC)c1C
InChIInChI=1S/C22H22FN3O5S/c1-4-10-31-21(28)17-12(3)18(22(29)30-5-2)32-20(17)24-19(27)16-11-15(25-26-16)13-6-8-14(23)9-7-13/h6-9,11H,4-5,10H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyOUWREQRNOJFYCU-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.58
Rot. Bonds8

About 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19514475) has the molecular formula C22H22FN3O5S and a molecular weight of 459.50 g/mol. Its IUPAC name is 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19514475
Molecular FormulaC22H22FN3O5S
Molecular Weight459.50 g/mol
Exact Mass459.13
IUPAC Name2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)sc(C(=O)OCC)c1C
InChIInChI=1S/C22H22FN3O5S/c1-4-10-31-21(28)17-12(3)18(22(29)30-5-2)32-20(17)24-19(27)16-11-15(25-26-16)13-6-8-14(23)9-7-13/h6-9,11H,4-5,10H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyOUWREQRNOJFYCU-UHFFFAOYSA-N
XLogP4.58
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Related Compounds

2-O-ethyl 4-O-propan-2-yl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514466
propyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19509367
dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514163
2-O-ethyl 4-O-propyl 5-[(4-bromo-1H-pyrazole-5-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19511252
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766
diethyl 3-methyl-5-[(4-propoxybenzoyl)amino]thiophene-2,4-dicarboxylate
CID 23829170
2-O-ethyl 4-O-propyl 5-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19506779
diethyl 5-[(3,4-difluorobenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1227156
diethyl 3-methyl-5-(pyridine-4-carbonylamino)thiophene-2,4-dicarboxylate
CID 1112428
ethyl 2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19508735
diethyl 5-benzamido-3-methylthiophene-2,4-dicarboxylate
CID 979455
diethyl 3-methyl-5-[(2,3,4,5,6-pentafluorobenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2171781

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19514475) is 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCCOC(=O)c1c(NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)sc(C(=O)OCC)c1C.
What is the InChIKey of 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is OUWREQRNOJFYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O5S/c1-4-10-31-21(28)17-12(3)18(22(29)30-5-2)32-20(17)24-19(27)16-11-15(25-26-16)13-6-8-14(23)9-7-13/h6-9,11H,4-5,10H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 459.50 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19514475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).