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

C16H14F3N5O5S2 — CID 90343522

IUPAC1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#CC1CS(=O)(=O)CC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C16H14F3N5O5S2/c17-16(18,19)31(28,29)11-3-1-10(2-4-11)22-15-12(14(21)25)6-24(23-15)13-8-30(26,27)7-9(13)5-20/h1-4,6,9,13H,7-8H2,(H2,21,25)(H,22,23)
InChIKeyUNTKINVOPSXCSM-UHFFFAOYSA-N
MW477.45 g/mol
LogP1.13
Rot. Bonds5

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

1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 90343522) has the molecular formula C16H14F3N5O5S2 and a molecular weight of 477.45 g/mol. Its IUPAC name is 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
PubChem CID90343522
Molecular FormulaC16H14F3N5O5S2
Molecular Weight477.45 g/mol
Exact Mass477.04
IUPAC Name1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
SMILESN#CC1CS(=O)(=O)CC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C16H14F3N5O5S2/c17-16(18,19)31(28,29)11-3-1-10(2-4-11)22-15-12(14(21)25)6-24(23-15)13-8-30(26,27)7-9(13)5-20/h1-4,6,9,13H,7-8H2,(H2,21,25)(H,22,23)
InChIKeyUNTKINVOPSXCSM-UHFFFAOYSA-N
XLogP1.13
TPSA165.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.45
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-4-cyano-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90350625
1-[(1S,2S,4S)-2-cyano-4-hydroxycyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89471414
1-[(2S,4S)-2-cyano-4-(dimethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367239
1-[(1S,2S)-2-cyano-4-(cyclopropylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89470920
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-[2-cyano-4-(2-hydroxyethylamino)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 89463382
1-[(3S)-4-methylidene-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 129199441
1-[(1S,2S,4R)-2-cyano-4-[dicyclopropylmethyl(methyl)amino]cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367338
1-[2-(2H-azirin-3-yl)cyclohexyl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 123839516
1-[(2S,4R)-2-cyano-4-hydroxycyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90367180
1-(2-cyano-4-hydroxycyclohexyl)-3-(4-methylsulfonylanilino)pyrazole-4-carboxamide
CID 90355487

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 90343522) is 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#CC1CS(=O)(=O)CC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
The InChIKey is UNTKINVOPSXCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O5S2/c17-16(18,19)31(28,29)11-3-1-10(2-4-11)22-15-12(14(21)25)6-24(23-15)13-8-30(26,27)7-9(13)5-20/h1-4,6,9,13H,7-8H2,(H2,21,25)(H,22,23).
What are the key properties of 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?
1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 477.45 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyano-1,1-dioxothiolan-3-yl)-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 90343522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).