ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C16H17F4N3O3S — CID 996760

IUPACethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C
InChIInChI=1S/C16H17F4N3O3S/c1-4-26-16(25)12-7(2)8(3)27-15(12)21-11(24)6-23-10(14(19)20)5-9(22-23)13(17)18/h5,13-14H,4,6H2,1-3H3,(H,21,24)
InChIKeyIOCQCVHYCAZARR-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.25
Rot. Bonds7

About ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 996760) has the molecular formula C16H17F4N3O3S and a molecular weight of 407.39 g/mol. Its IUPAC name is ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID996760
Molecular FormulaC16H17F4N3O3S
Molecular Weight407.39 g/mol
Exact Mass407.09
IUPAC Nameethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C
InChIInChI=1S/C16H17F4N3O3S/c1-4-26-16(25)12-7(2)8(3)27-15(12)21-11(24)6-23-10(14(19)20)5-9(22-23)13(17)18/h5,13-14H,4,6H2,1-3H3,(H,21,24)
InChIKeyIOCQCVHYCAZARR-UHFFFAOYSA-N
XLogP4.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 4,5-dimethyl-2-{[(1-methyl-1H-pyrazol-5-yl)carbonyl]amino}thiophene-3-carboxylate
CID 573359
ethyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}-4,5-dimethyl-3-thiophenecarboxylate
CID 995662
diethyl 5-{[3-(1-ethyl-5-methyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1001549
Ethyl 4,5-dimethyl-2-[[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 1111137
2-[[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxamide
CID 52950062
2-ethyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 1770002
isopropyl 4,5-dimethyl-2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-3-thiophenecarboxylate
CID 1022829
methyl 2-({[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-4,5-dimethyl-3-thiophenecarboxylate
CID 1229825
2-methyl 4-propyl 5-{[3-(1,5-dimethyl-1H-pyrazol-4-yl)acryloyl]amino}-3-methyl-2,4-thiophenedicarboxylate
CID 6272498
diethyl 3-methyl-5-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-2,4-thiophenedicarboxylate
CID 1100790
ethyl 2-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1111138
4,5-Dimethyl-2-{2-[5-methyl-3-(trifluoromethyl)pyrazolyl]acetylamino}thiophene-3-carboxamide
CID 1284250

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 996760) is ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)Cn2nc(C(F)F)cc2C(F)F)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is IOCQCVHYCAZARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O3S/c1-4-26-16(25)12-7(2)8(3)27-15(12)21-11(24)6-23-10(14(19)20)5-9(22-23)13(17)18/h5,13-14H,4,6H2,1-3H3,(H,21,24).
What are the key properties of ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 407.39 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 996760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).