1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

C32H32F2N10O6S2 — CID 162092488

IUPAC1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESC[C@@]1(C#N)CS(=O)(=O)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.C[C@]1(C#N)CS(=O)(=O)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/2C16H16FN5O3S/c2*1-16(8-18)9-26(24,25)7-13(16)22-6-12(14(19)23)15(21-22)20-11-4-2-10(17)3-5-11/h2*2-6,13H,7,9H2,1H3,(H2,19,23)(H,20,21)/t2*13?,16-/m10/s1
InChIKeyZDUNFMGCSKXEDE-OAEJYJHVSA-N
MW754.80 g/mol
LogP2.73
Rot. Bonds8

About 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide

1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (PubChem CID 162092488) has the molecular formula C32H32F2N10O6S2 and a molecular weight of 754.80 g/mol. Its IUPAC name is 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
PubChem CID162092488
Molecular FormulaC32H32F2N10O6S2
Molecular Weight754.80 g/mol
Exact Mass754.19
IUPAC Name1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
SMILESC[C@@]1(C#N)CS(=O)(=O)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.C[C@]1(C#N)CS(=O)(=O)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1
InChIInChI=1S/2C16H16FN5O3S/c2*1-16(8-18)9-26(24,25)7-13(16)22-6-12(14(19)23)15(21-22)20-11-4-2-10(17)3-5-11/h2*2-6,13H,7,9H2,1H3,(H2,19,23)(H,20,21)/t2*13?,16-/m10/s1
InChIKeyZDUNFMGCSKXEDE-OAEJYJHVSA-N
XLogP2.73
TPSA261.74 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.80
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide with MolForge

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Related Compounds

1-[(3S)-4-cyanothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90350624
1-[(1S)-2-cyano-4-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130286232
1-[(1S,2S,4S)-2-cyano-4-(methylamino)cyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471480
1-[(3S,4S)-3-cyanopiperidin-4-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90343443
1-[(1S,4R)-2-cyano-4-hydroxycyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 130284723
1-[(2S,4S)-4-amino-2-cyanocyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 90367381
cis-methyl (1S,3S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexane-1-carboxylate
CID 90367168
1-[(1S,2S,5R)-5-(dimethylamino)-2-methylcyclohexyl]-3-(4-fluoroanilino)pyrazole-4-carboxamide
CID 89471083
3-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-4-cyano-2-[(1-methylcyclopropyl)methyl]piperidine-1-carboxylic acid
CID 89464521
[4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-cyanocyclohexyl]-ethylcarbamic acid
CID 130273329
1-[(3S)-4-cyano-1,1-dioxothiolan-3-yl]-3-[4-(trifluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
CID 90350625
1-[(3R)-3-cyano-1,1-dioxothian-4-yl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
CID 90348943

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The IUPAC name of 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide (CID 162092488) is 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is C[C@@]1(C#N)CS(=O)(=O)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.C[C@]1(C#N)CS(=O)(=O)CC1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1.
What is the InChIKey of 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
The InChIKey is ZDUNFMGCSKXEDE-OAEJYJHVSA-N. The full InChI is InChI=1S/2C16H16FN5O3S/c2*1-16(8-18)9-26(24,25)7-13(16)22-6-12(14(19)23)15(21-22)20-11-4-2-10(17)3-5-11/h2*2-6,13H,7,9H2,1H3,(H2,19,23)(H,20,21)/t2*13?,16-/m10/s1.
What are the key properties of 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide?
1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide has a molecular weight of 754.80 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide;1-[(4S)-4-cyano-4-methyl-1,1-dioxothiolan-3-yl]-3-(4-fluoroanilino)pyrazole-4-carboxamide is sourced from PubChem (CID 162092488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).