dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate

C14H12F3N3O5S — CID 19508134

IUPACdimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)OC)c1C
InChIInChI=1S/C14H12F3N3O5S/c1-5-8(12(22)24-2)11(26-9(5)13(23)25-3)18-10(21)6-4-7(20-19-6)14(15,16)17/h4H,1-3H3,(H,18,21)(H,19,20)
InChIKeyODRHFAKVODXNAE-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.62
Rot. Bonds4

About dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate

dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (PubChem CID 19508134) has the molecular formula C14H12F3N3O5S and a molecular weight of 391.33 g/mol. Its IUPAC name is dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
PubChem CID19508134
Molecular FormulaC14H12F3N3O5S
Molecular Weight391.33 g/mol
Exact Mass391.04
IUPAC Namedimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)OC)c1C
InChIInChI=1S/C14H12F3N3O5S/c1-5-8(12(22)24-2)11(26-9(5)13(23)25-3)18-10(21)6-4-7(20-19-6)14(15,16)17/h4H,1-3H3,(H,18,21)(H,19,20)
InChIKeyODRHFAKVODXNAE-UHFFFAOYSA-N
XLogP2.62
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate (CID 19508134) is dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)c2cc(C(F)(F)F)[nH]n2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
The InChIKey is ODRHFAKVODXNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O5S/c1-5-8(12(22)24-2)11(26-9(5)13(23)25-3)18-10(21)6-4-7(20-19-6)14(15,16)17/h4H,1-3H3,(H,18,21)(H,19,20).
What are the key properties of dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate?
dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate has a molecular weight of 391.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-5-[[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]amino]thiophene-2,4-dicarboxylate is sourced from PubChem (CID 19508134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).