4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride

C18H19ClN4O5S — CID 135391805

IUPAC4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride
SMILESCc1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1C1OCc2c[nH+]c(C)c(O)c21.[Cl-]
InChIInChI=1S/C18H18N4O5S.ClH/c1-9-14(17-15-11(8-27-17)7-20-10(2)16(15)23)18(24)22(21-9)12-3-5-13(6-4-12)28(19,25)26;/h3-7,17,21,23H,8H2,1-2H3,(H2,19,25,26);1H
InChIKeyGAOOFCDMOGXZOO-UHFFFAOYSA-N
MW438.89 g/mol
LogP-2.43
Rot. Bonds3

About 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride

4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride (PubChem CID 135391805) has the molecular formula C18H19ClN4O5S and a molecular weight of 438.89 g/mol. Its IUPAC name is 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride.

Molecular Properties

Compound Name4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride
PubChem CID135391805
Molecular FormulaC18H19ClN4O5S
Molecular Weight438.89 g/mol
Exact Mass438.08
IUPAC Name4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride
SMILESCc1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1C1OCc2c[nH+]c(C)c(O)c21.[Cl-]
InChIInChI=1S/C18H18N4O5S.ClH/c1-9-14(17-15-11(8-27-17)7-20-10(2)16(15)23)18(24)22(21-9)12-3-5-13(6-4-12)28(19,25)26;/h3-7,17,21,23H,8H2,1-2H3,(H2,19,25,26);1H
InChIKeyGAOOFCDMOGXZOO-UHFFFAOYSA-N
XLogP-2.43
TPSA141.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 5-2.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-formyl-5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonamide
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4-[[5-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]benzenesulfonic acid
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4-(3-but-1-en-2-yl-5-oxo-1H-1,2,4-triazol-2-yl)benzenesulfonamide
CID 142901411
4-[2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]ethyl]benzenesulfonamide
CID 135414861
5-methyl-2-(4-methylsulfonylphenyl)-4-(1-sulfanylbutyl)-1H-pyrazol-3-one
CID 170310382
4-methyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazole-5-carboxylic acid
CID 20652654
2-(4-fluorophenyl)-4-[[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 21215015
4-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-yl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 123534683
4-[5-isocyano-4-[(4-methoxyphenyl)diazenyl]-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide
CID 136592145
2-(4-chlorophenyl)-4-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-(2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 19580185
4-(5-oxo-3-phenyl-1H-1,2,4-triazol-2-yl)benzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride?
The IUPAC name of 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride (CID 135391805) is 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride.
What is the SMILES notation for 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride?
The canonical SMILES for 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride is Cc1[nH]n(-c2ccc(S(N)(=O)=O)cc2)c(=O)c1C1OCc2c[nH+]c(C)c(O)c21.[Cl-].
What is the InChIKey of 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride?
The InChIKey is GAOOFCDMOGXZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O5S.ClH/c1-9-14(17-15-11(8-27-17)7-20-10(2)16(15)23)18(24)22(21-9)12-3-5-13(6-4-12)28(19,25)26;/h3-7,17,21,23H,8H2,1-2H3,(H2,19,25,26);1H.
What are the key properties of 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride?
4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride has a molecular weight of 438.89 g/mol, XLogP of -2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-5-ium-1-yl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonamide chloride is sourced from PubChem (CID 135391805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).