N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide

C19H13F3N4O5S — CID 40869398

IUPACN-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N4O5S/c20-19(21,22)12-3-1-11(2-4-12)18(27)23-17-15-9-32(30,31)10-16(15)24-25(17)13-5-7-14(8-6-13)26(28)29/h1-8H,9-10H2,(H,23,27)
InChIKeyDCJSQSVDQLLJOI-UHFFFAOYSA-N
MW466.40 g/mol
LogP3.48
Rot. Bonds4

About N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide

N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide (PubChem CID 40869398) has the molecular formula C19H13F3N4O5S and a molecular weight of 466.40 g/mol. Its IUPAC name is N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
PubChem CID40869398
Molecular FormulaC19H13F3N4O5S
Molecular Weight466.40 g/mol
Exact Mass466.06
IUPAC NameN-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H13F3N4O5S/c20-19(21,22)12-3-1-11(2-4-12)18(27)23-17-15-9-32(30,31)10-16(15)24-25(17)13-5-7-14(8-6-13)26(28)29/h1-8H,9-10H2,(H,23,27)
InChIKeyDCJSQSVDQLLJOI-UHFFFAOYSA-N
XLogP3.48
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.40
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide (CID 40869398) is N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide is O=C(Nc1c2c(nn1-c1ccc([N+](=O)[O-])cc1)CS(=O)(=O)C2)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is DCJSQSVDQLLJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O5S/c20-19(21,22)12-3-1-11(2-4-12)18(27)23-17-15-9-32(30,31)10-16(15)24-25(17)13-5-7-14(8-6-13)26(28)29/h1-8H,9-10H2,(H,23,27).
What are the key properties of N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide?
N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 466.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-nitrophenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 40869398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).