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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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).