1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C16H15F3N4O5S2 — CID 129199441

IUPAC1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESC=C1CS(=O)(=O)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C16H15F3N4O5S2/c1-9-7-29(25,26)8-13(9)23-6-12(14(20)24)15(22-23)21-10-2-4-11(5-3-10)30(27,28)16(17,18)19/h2-6,13H,1,7-8H2,(H2,20,24)(H,21,22)/t13-/m1/s1
InChIKeyOEWRBKJRXIQSEM-CYBMUJFWSA-N
MW464.45 g/mol
LogP1.54
Rot. Bonds5

About 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 129199441) has the molecular formula C16H15F3N4O5S2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID129199441
Molecular FormulaC16H15F3N4O5S2
Molecular Weight464.45 g/mol
Exact Mass464.04
IUPAC Name1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESC=C1CS(=O)(=O)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C16H15F3N4O5S2/c1-9-7-29(25,26)8-13(9)23-6-12(14(20)24)15(22-23)21-10-2-4-11(5-3-10)30(27,28)16(17,18)19/h2-6,13H,1,7-8H2,(H2,20,24)(H,21,22)/t13-/m1/s1
InChIKeyOEWRBKJRXIQSEM-CYBMUJFWSA-N
XLogP1.54
TPSA141.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S)-4-cyano-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90350625
1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90343522
1-[2-(2H-azirin-3-yl)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 123839516
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920
1-[(1S)-4-[(2R)-2-(fluoromethyl)pyrrolidin-1-yl]-2-iminocyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471278
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
1-[2-cyano-4-(2-hydroxyethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89463382
1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367338
1-[(3R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90348943
1-[(3R,4R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90343674
1-cyclohexyl-3-[4-(2,2,2-trifluoro-1-hydroxyethyl)anilino]pyrazole-4-carboxamide
CID 130284308

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 129199441) is 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is C=C1CS(=O)(=O)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is OEWRBKJRXIQSEM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15F3N4O5S2/c1-9-7-29(25,26)8-13(9)23-6-12(14(20)24)15(22-23)21-10-2-4-11(5-3-10)30(27,28)16(17,18)19/h2-6,13H,1,7-8H2,(H2,20,24)(H,21,22)/t13-/m1/s1.
What are the key properties of 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 129199441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).