(6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide

C15H14ClFN4O3S — CID 41090829

IUPAC(6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
SMILESCC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3ccc(F)c(Cl)c3)N21
InChIInChI=1S/C15H14ClFN4O3S/c1-15(2)13(24)19-14(25)20-11(22)6-10(21(15)20)12(23)18-7-3-4-9(17)8(16)5-7/h3-5,10H,6H2,1-2H3,(H,18,23)(H,19,24,25)/t10-/m1/s1
InChIKeyTVQIGLBZPBMEQH-SNVBAGLBSA-N
MW384.82 g/mol
LogP1.43
Rot. Bonds2

About (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide

(6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide (PubChem CID 41090829) has the molecular formula C15H14ClFN4O3S and a molecular weight of 384.82 g/mol. Its IUPAC name is (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide.

Molecular Properties

Compound Name(6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
PubChem CID41090829
Molecular FormulaC15H14ClFN4O3S
Molecular Weight384.82 g/mol
Exact Mass384.05
IUPAC Name(6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
SMILESCC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3ccc(F)c(Cl)c3)N21
InChIInChI=1S/C15H14ClFN4O3S/c1-15(2)13(24)19-14(25)20-11(22)6-10(21(15)20)12(23)18-7-3-4-9(17)8(16)5-7/h3-5,10H,6H2,1-2H3,(H,18,23)(H,19,24,25)/t10-/m1/s1
InChIKeyTVQIGLBZPBMEQH-SNVBAGLBSA-N
XLogP1.43
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 5303845
(6R)-N-(3,5-dichlorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 7358852
(6R)-4,4-dimethyl-N-(4-methyl-3-nitrophenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 27521592
(6R)-4,4-dimethyl-N-(2-methylphenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 27518736
(6S)-4,4-dimethyl-N-(2-methyl-5-nitrophenyl)-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide
CID 41385215
N-(3-chloro-4-fluorophenyl)-6,6-dimethyl-2,4-dioxobicyclo[3.1.1]heptane-3-carboxamide
CID 11493541
(3R)-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 7357016
(1R)-2,2-dichloro-N-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxamide
CID 7959731
N-(3-chloro-4-fluorophenyl)-4-ethyl-4-methyl-2,6-dioxocyclohexane-1-carboxamide
CID 11529926
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
4-amino-N-(3-chloro-4-fluorophenyl)-2,2,3-trimethylcyclohexane-1-carboxamide
CID 102628313
N-(3-chloro-4-fluorophenyl)-5-oxo-1-(2,4,6-trimethylphenyl)pyrrolidine-3-carboxamide
CID 113186795

Frequently Asked Questions

What is the IUPAC name of (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The IUPAC name of (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide (CID 41090829) is (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide.
What is the SMILES notation for (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The canonical SMILES for (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide is CC1(C)C(=O)NC(=S)N2C(=O)C[C@H](C(=O)Nc3ccc(F)c(Cl)c3)N21.
What is the InChIKey of (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
The InChIKey is TVQIGLBZPBMEQH-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H14ClFN4O3S/c1-15(2)13(24)19-14(25)20-11(22)6-10(21(15)20)12(23)18-7-3-4-9(17)8(16)5-7/h3-5,10H,6H2,1-2H3,(H,18,23)(H,19,24,25)/t10-/m1/s1.
What are the key properties of (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide?
(6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-N-(3-chloro-4-fluorophenyl)-4,4-dimethyl-3,8-dioxo-1-sulfanylidene-6,7-dihydropyrazolo[1,2-a][1,2,4]triazine-6-carboxamide is sourced from PubChem (CID 41090829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).