1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide

C19H17Cl2N3O5S — CID 19270106

IUPAC1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C19H17Cl2N3O5S/c1-2-30(27,28)12-6-7-17(25)16(10-12)22-19(26)15-8-9-24(23-15)11-29-18-13(20)4-3-5-14(18)21/h3-10,25H,2,11H2,1H3,(H,22,26)
InChIKeyLBTWUHZQBUUPJT-UHFFFAOYSA-N
MW470.33 g/mol
LogP3.98
Rot. Bonds7

About 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide

1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide (PubChem CID 19270106) has the molecular formula C19H17Cl2N3O5S and a molecular weight of 470.33 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide
PubChem CID19270106
Molecular FormulaC19H17Cl2N3O5S
Molecular Weight470.33 g/mol
Exact Mass469.03
IUPAC Name1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)c1
InChIInChI=1S/C19H17Cl2N3O5S/c1-2-30(27,28)12-6-7-17(25)16(10-12)22-19(26)15-8-9-24(23-15)11-29-18-13(20)4-3-5-14(18)21/h3-10,25H,2,11H2,1H3,(H,22,26)
InChIKeyLBTWUHZQBUUPJT-UHFFFAOYSA-N
XLogP3.98
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19273318
1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19270109
1-[(2,6-dichlorophenoxy)methyl]-N-(2,6-dichlorophenyl)pyrazole-3-carboxamide
CID 19269839
1-[(2,6-dichlorophenoxy)methyl]-N-(2-fluorophenyl)pyrazole-3-carboxamide
CID 17021920
1-[(2,6-dichlorophenoxy)methyl]-N-(2,4-difluorophenyl)pyrazole-3-carboxamide
CID 35529448
1-[(2,6-dichlorophenoxy)methyl]-N-[(4-sulfamoylphenyl)methyl]pyrazole-3-carboxamide
CID 35326325
4-[[1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carbonyl]amino]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 19270063
1-[(2,6-dichlorophenoxy)methyl]-N-(4-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 19581774
1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19269884
N-(5-chloro-2-hydroxyphenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271046
1-[(2,6-dichlorophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrazole-3-carboxamide
CID 19393542
1-[(2,6-dichlorophenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19269950

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide (CID 19270106) is 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccn(COc3c(Cl)cccc3Cl)n2)c1.
What is the InChIKey of 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide?
The InChIKey is LBTWUHZQBUUPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O5S/c1-2-30(27,28)12-6-7-17(25)16(10-12)22-19(26)15-8-9-24(23-15)11-29-18-13(20)4-3-5-14(18)21/h3-10,25H,2,11H2,1H3,(H,22,26).
What are the key properties of 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide?
1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide has a molecular weight of 470.33 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19270106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).