3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide

C23H27N3O4S — CID 71915708

IUPAC3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCC(C)S(C)=O)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-16(31(4)28)12-13-24-23(27)19-15-26(18-8-6-5-7-9-18)25-22(19)17-10-11-20(29-2)21(14-17)30-3/h5-11,14-16H,12-13H2,1-4H3,(H,24,27)
InChIKeyXSMADXXGVKPVGK-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.44
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide

3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 71915708) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide
PubChem CID71915708
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCC(C)S(C)=O)cc1OC
InChIInChI=1S/C23H27N3O4S/c1-16(31(4)28)12-13-24-23(27)19-15-26(18-8-6-5-7-9-18)25-22(19)17-10-11-20(29-2)21(14-17)30-3/h5-11,14-16H,12-13H2,1-4H3,(H,24,27)
InChIKeyXSMADXXGVKPVGK-UHFFFAOYSA-N
XLogP3.44
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-oxoethyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 9296494
3-(3,4-dimethoxyphenyl)-1-phenyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
CID 16613798
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1-phenylpyrazole-4-carboxamide
CID 29214008
N'-benzoyl-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbohydrazide
CID 43012762
3-(3,4-dimethoxyphenyl)-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 26454642
3-(3,4-dimethoxyphenyl)-1-phenyl-N'-(2-phenylacetyl)pyrazole-4-carbohydrazide
CID 25475855
N-(4-acetamidophenyl)-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 29195602
3-(3,4-dimethoxyphenyl)-N-[2-[(3R)-2-oxo-1,3-dihydroindol-3-yl]ethyl]-1-phenylpyrazole-4-carboxamide
CID 51514887
N-(3-hydroxybutyl)-1,3-diphenylpyrazole-4-carboxamide
CID 111429323
methyl 2-[4-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonyl]amino]phenoxy]acetate
CID 55725584
3-(3,4-dimethoxyphenyl)-1-phenyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119452890
3-(3,4-dimethoxyphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)-1-phenylpyrazole-4-carbohydrazide
CID 26121098

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide (CID 71915708) is 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)NCCC(C)S(C)=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is XSMADXXGVKPVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-16(31(4)28)12-13-24-23(27)19-15-26(18-8-6-5-7-9-18)25-22(19)17-10-11-20(29-2)21(14-17)30-3/h5-11,14-16H,12-13H2,1-4H3,(H,24,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide?
3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 441.55 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-(3-methylsulfinylbutyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 71915708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).