N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide

C20H21N3O6S — CID 19273318

IUPACN-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccn(COc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C20H21N3O6S/c1-3-30(26,27)16-8-9-19(24)18(12-16)21-20(25)17-10-11-23(22-17)13-29-15-6-4-14(28-2)5-7-15/h4-12,24H,3,13H2,1-2H3,(H,21,25)
InChIKeyNMJCAFMTZHDEOK-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.68
Rot. Bonds8

About N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide

N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19273318) has the molecular formula C20H21N3O6S and a molecular weight of 431.47 g/mol. Its IUPAC name is N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19273318
Molecular FormulaC20H21N3O6S
Molecular Weight431.47 g/mol
Exact Mass431.12
IUPAC NameN-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccn(COc3ccc(OC)cc3)n2)c1
InChIInChI=1S/C20H21N3O6S/c1-3-30(26,27)16-8-9-19(24)18(12-16)21-20(25)17-10-11-23(22-17)13-29-15-6-4-14(28-2)5-7-15/h4-12,24H,3,13H2,1-2H3,(H,21,25)
InChIKeyNMJCAFMTZHDEOK-UHFFFAOYSA-N
XLogP2.68
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide
CID 19270106
methyl 1-ethyl-4-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19273262
N-(5-chloro-2-hydroxyphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269235
N-(5-chloro-2-hydroxyphenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271046
1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19280428
1-ethyl-4-[[1-[(4-methoxyphenoxy)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxamide
CID 19273181
1-(5-ethylsulfonyl-2-hydroxyphenyl)-3-(4-methoxyphenyl)urea
CID 21184626
1-[(4-fluorophenoxy)methyl]-N-(7-methoxyquinolin-3-yl)pyrazole-3-carboxamide
CID 95744924
N-[2-(diethylamino)ethyl]-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19273294
N-(5-chloro-2-hydroxyphenyl)-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277666
1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chlorophenyl)sulfonyl-5-methoxyphenyl]pyrazole-3-carboxamide
CID 19273859
3,5-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methoxybenzamide
CID 35978682

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide (CID 19273318) is N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccn(COc3ccc(OC)cc3)n2)c1.
What is the InChIKey of N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is NMJCAFMTZHDEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S/c1-3-30(26,27)16-8-9-19(24)18(12-16)21-20(25)17-10-11-23(22-17)13-29-15-6-4-14(28-2)5-7-15/h4-12,24H,3,13H2,1-2H3,(H,21,25).
What are the key properties of N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide?
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19273318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).