sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate

C17H17F3N3NaO3S — CID 173010956

IUPACsodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.O.[H-].[Na+]
InChIInChI=1S/C17H14F3N3O2S.Na.H2O.H/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;;;/h2-10H,1H3,(H2,21,24,25);;1H2;/q;+1;;-1
InChIKeySMSQDJFQCATUGC-UHFFFAOYSA-N
MW423.39 g/mol
LogP-0.19
Rot. Bonds3

About sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate

sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate (PubChem CID 173010956) has the molecular formula C17H17F3N3NaO3S and a molecular weight of 423.39 g/mol. Its IUPAC name is sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate.

Molecular Properties

Compound Namesodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
PubChem CID173010956
Molecular FormulaC17H17F3N3NaO3S
Molecular Weight423.39 g/mol
Exact Mass423.08
IUPAC Namesodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.O.[H-].[Na+]
InChIInChI=1S/C17H14F3N3O2S.Na.H2O.H/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;;;/h2-10H,1H3,(H2,21,24,25);;1H2;/q;+1;;-1
InChIKeySMSQDJFQCATUGC-UHFFFAOYSA-N
XLogP-0.19
TPSA109.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;4-pyridin-4-ylpyridine
CID 139199315
bis(4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide);bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139199317
4-[5-(4-nitrophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10201726
4-[5-(4-hydroxy-3-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 135848006
but-3-enoic acid;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 174591748
4-[5-(3,5-difluorophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315448
methanesulfonamide;5-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(trifluoromethyl)pyrazole
CID 142958737
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411
4-[5-[4-(5-chlorothiophen-2-yl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22316835
3-fluoro-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10894617
5-(4-methylphenyl)-1-[4-(2-methylpropylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 167541244
4-[5-[4-chloro-3-(methylamino)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 22315609

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate?
The IUPAC name of sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate (CID 173010956) is sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate.
What is the SMILES notation for sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate?
The canonical SMILES for sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.O.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate?
The InChIKey is SMSQDJFQCATUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S.Na.H2O.H/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25;;;/h2-10H,1H3,(H2,21,24,25);;1H2;/q;+1;;-1.
What are the key properties of sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate?
sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate has a molecular weight of 423.39 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;hydrate is sourced from PubChem (CID 173010956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).