N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide

C19H14FN5O3S — CID 67645494

IUPACN-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CC#N)c2C#N)cc1F
InChIInChI=1S/C19H14FN5O3S/c1-28-17-8-7-13(11-15(17)20)18-16(12-22)25(10-9-21)23-19(18)24-29(26,27)14-5-3-2-4-6-14/h2-8,11H,10H2,1H3,(H,23,24)
InChIKeyYYHOUDSFQDRVRG-UHFFFAOYSA-N
MW411.42 g/mol
LogP2.89
Rot. Bonds6

About N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide

N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645494) has the molecular formula C19H14FN5O3S and a molecular weight of 411.42 g/mol. Its IUPAC name is N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645494
Molecular FormulaC19H14FN5O3S
Molecular Weight411.42 g/mol
Exact Mass411.08
IUPAC NameN-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CC#N)c2C#N)cc1F
InChIInChI=1S/C19H14FN5O3S/c1-28-17-8-7-13(11-15(17)20)18-16(12-22)25(10-9-21)23-19(18)24-29(26,27)14-5-3-2-4-6-14/h2-8,11H,10H2,1H3,(H,23,24)
InChIKeyYYHOUDSFQDRVRG-UHFFFAOYSA-N
XLogP2.89
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(cyanomethyl)-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646337
N-[1-(cyanomethyl)-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67646264
N-[4-(3-fluoro-4-methoxyphenyl)-1-(3-hydroxypropyl)pyrazol-3-yl]benzenesulfonamide
CID 23367300
4-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355884
2-ethyl-4-(3-fluoro-4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
CID 19355646
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetonitrile
CID 19355230
N-[5-ethyl-3-(3-fluoro-4-methoxyphenyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 67594851
N-[3-ethyl-5-(3-fluoro-4-methoxyphenyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 67594962
N-[2-(3,4-dimethoxyphenyl)-4,5-difluorophenyl]benzenesulfonamide
CID 23217148
2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
CID 67646283
3-fluoro-4-methoxy-N-(2-phenylphenyl)benzenesulfonamide
CID 39825493
benzenesulfonamide;N-[3-cyano-5-(4-fluorophenyl)pyrazol-1-yl]benzenesulfonamide;N-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
CID 70291920

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide (CID 67645494) is N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide is COc1ccc(-c2c(NS(=O)(=O)c3ccccc3)nn(CC#N)c2C#N)cc1F.
What is the InChIKey of N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is YYHOUDSFQDRVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O3S/c1-28-17-8-7-13(11-15(17)20)18-16(12-22)25(10-9-21)23-19(18)24-29(26,27)14-5-3-2-4-6-14/h2-8,11H,10H2,1H3,(H,23,24).
What are the key properties of N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide?
N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 411.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-1-(cyanomethyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).