dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C20H17F2N3O6S — CID 19514163

IUPACdimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC(F)F)cc3)n[nH]2)c(C(=O)OC)c1C
InChIInChI=1S/C20H17F2N3O6S/c1-9-14(18(27)29-2)17(32-15(9)19(28)30-3)23-16(26)13-8-12(24-25-13)10-4-6-11(7-5-10)31-20(21)22/h4-8,20H,1-3H3,(H,23,26)(H,24,25)
InChIKeyRDJDJVJCRCGRTF-UHFFFAOYSA-N
MW465.43 g/mol
LogP3.87
Rot. Bonds7

About dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19514163) has the molecular formula C20H17F2N3O6S and a molecular weight of 465.43 g/mol. Its IUPAC name is dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19514163
Molecular FormulaC20H17F2N3O6S
Molecular Weight465.43 g/mol
Exact Mass465.08
IUPAC Namedimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC(F)F)cc3)n[nH]2)c(C(=O)OC)c1C
InChIInChI=1S/C20H17F2N3O6S/c1-9-14(18(27)29-2)17(32-15(9)19(28)30-3)23-16(26)13-8-12(24-25-13)10-4-6-11(7-5-10)31-20(21)22/h4-8,20H,1-3H3,(H,23,26)(H,24,25)
InChIKeyRDJDJVJCRCGRTF-UHFFFAOYSA-N
XLogP3.87
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
2-O-ethyl 4-O-propyl 5-[[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19514475
3-[4-(difluoromethoxy)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 19514374
3-[4-(difluoromethoxy)phenyl]-N-(2,3,4,5,6-pentafluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514191
methyl 2-[[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-5-methylthiophene-3-carboxylate
CID 19508801
3-[4-(difluoromethoxy)phenyl]-N-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrazole-5-carboxamide
CID 19514396
3-(4-chlorophenyl)-N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-1H-pyrazole-5-carboxamide
CID 19509508
N-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 19508924
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
propyl 2-[[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19509367
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19514246
3-[4-(difluoromethoxy)phenyl]-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 19514167

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 19514163) is dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2cc(-c3ccc(OC(F)F)cc3)n[nH]2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is RDJDJVJCRCGRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O6S/c1-9-14(18(27)29-2)17(32-15(9)19(28)30-3)23-16(26)13-8-12(24-25-13)10-4-6-11(7-5-10)31-20(21)22/h4-8,20H,1-3H3,(H,23,26)(H,24,25).
What are the key properties of dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 465.43 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[3-[4-(difluoromethoxy)phenyl]-1H-pyrazole-5-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19514163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).