4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide

C16H14ClF3N4O3S — CID 178087860

IUPAC4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESC=CS(=O)(=O)NC(=O)c1nn(-c2ccc(F)cc2)c(N2CC(F)(F)[C@H]2C)c1Cl
InChIInChI=1S/C16H14ClF3N4O3S/c1-3-28(26,27)22-14(25)13-12(17)15(23-8-16(19,20)9(23)2)24(21-13)11-6-4-10(18)5-7-11/h3-7,9H,1,8H2,2H3,(H,22,25)/t9-/m1/s1
InChIKeyVYXHWMWKYOQTIG-SECBINFHSA-N
MW434.83 g/mol
LogP2.71
Rot. Bonds5

About 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide

4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 178087860) has the molecular formula C16H14ClF3N4O3S and a molecular weight of 434.83 g/mol. Its IUPAC name is 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID178087860
Molecular FormulaC16H14ClF3N4O3S
Molecular Weight434.83 g/mol
Exact Mass434.04
IUPAC Name4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESC=CS(=O)(=O)NC(=O)c1nn(-c2ccc(F)cc2)c(N2CC(F)(F)[C@H]2C)c1Cl
InChIInChI=1S/C16H14ClF3N4O3S/c1-3-28(26,27)22-14(25)13-12(17)15(23-8-16(19,20)9(23)2)24(21-13)11-6-4-10(18)5-7-11/h3-7,9H,1,8H2,2H3,(H,22,25)/t9-/m1/s1
InChIKeyVYXHWMWKYOQTIG-SECBINFHSA-N
XLogP2.71
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088211
methyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-3-carboxylate
CID 178087992
ethyl 5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178087770
5-[(2R,3R)-3-fluoro-2,3-dimethylazetidin-1-yl]-1-(4-fluorophenyl)pyrazole-3-carboxylic acid
CID 178088082
N-(3,3-dimethyl-2-oxobutyl)-3-(4-fluorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
CID 24954480
1-(4-fluorophenyl)-N-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 47017376
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-1-(4-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 55658185
N-ethenylsulfonyl-5-(6-fluoro-1-azaspiro[3.3]heptan-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxamide
CID 178088402
N-(4-acetamidophenyl)-5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
CID 8701464
5-cyclopropyl-1-(4-fluorophenyl)-N-(2-sulfamoylethyl)triazole-4-carboxamide
CID 51130190
N-(3-acetamidophenyl)-5-cyclopropyl-1-(4-fluorophenyl)pyrazole-3-carboxamide
CID 110372615
1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-sulfonic acid
CID 87530789

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide (CID 178087860) is 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide is C=CS(=O)(=O)NC(=O)c1nn(-c2ccc(F)cc2)c(N2CC(F)(F)[C@H]2C)c1Cl.
What is the InChIKey of 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is VYXHWMWKYOQTIG-SECBINFHSA-N. The full InChI is InChI=1S/C16H14ClF3N4O3S/c1-3-28(26,27)22-14(25)13-12(17)15(23-8-16(19,20)9(23)2)24(21-13)11-6-4-10(18)5-7-11/h3-7,9H,1,8H2,2H3,(H,22,25)/t9-/m1/s1.
What are the key properties of 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide?
4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 434.83 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2R)-3,3-difluoro-2-methylazetidin-1-yl]-N-ethenylsulfonyl-1-(4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 178087860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).