N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide

C19H21N3O5S — CID 994221

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-13-18(19(23)22(21(13)2)14-8-6-5-7-9-14)20-28(24,25)15-10-11-16(26-3)17(12-15)27-4/h5-12,20H,1-4H3
InChIKeyJPVLFGDROMWQND-UHFFFAOYSA-N
MW403.46 g/mol
LogP2.30
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide (PubChem CID 994221) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
PubChem CID994221
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C19H21N3O5S/c1-13-18(19(23)22(21(13)2)14-8-6-5-7-9-14)20-28(24,25)15-10-11-16(26-3)17(12-15)27-4/h5-12,20H,1-4H3
InChIKeyJPVLFGDROMWQND-UHFFFAOYSA-N
XLogP2.30
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide (CID 994221) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1OC.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide?
The InChIKey is JPVLFGDROMWQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-13-18(19(23)22(21(13)2)14-8-6-5-7-9-14)20-28(24,25)15-10-11-16(26-3)17(12-15)27-4/h5-12,20H,1-4H3.
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide has a molecular weight of 403.46 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 994221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).