methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate

C17H12F3N3O3S — CID 18128797

IUPACmethyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c1-26-16(25)13-12(7-8-27-13)22-15(24)11-9-21-23(14(11)17(18,19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,22,24)
InChIKeyXSZVCMGGHVUAFX-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.99
Rot. Bonds4

About methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 18128797) has the molecular formula C17H12F3N3O3S and a molecular weight of 395.36 g/mol. Its IUPAC name is methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
PubChem CID18128797
Molecular FormulaC17H12F3N3O3S
Molecular Weight395.36 g/mol
Exact Mass395.06
IUPAC Namemethyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C17H12F3N3O3S/c1-26-16(25)13-12(7-8-27-13)22-15(24)11-9-21-23(14(11)17(18,19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,22,24)
InChIKeyXSZVCMGGHVUAFX-UHFFFAOYSA-N
XLogP3.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate (CID 18128797) is methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is XSZVCMGGHVUAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O3S/c1-26-16(25)13-12(7-8-27-13)22-15(24)11-9-21-23(14(11)17(18,19)20)10-5-3-2-4-6-10/h2-9H,1H3,(H,22,24).
What are the key properties of methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 395.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 18128797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).