4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide

C14H16ClN3O4S — CID 19477146

IUPAC4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C14H16ClN3O4S/c1-4-23(21,22)9-5-6-11(19)10(7-9)16-14(20)13-12(15)8(2)17-18(13)3/h5-7,19H,4H2,1-3H3,(H,16,20)
InChIKeyAXTUZEOTTXVBOO-UHFFFAOYSA-N
MW357.82 g/mol
LogP2.13
Rot. Bonds4

About 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide

4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide (PubChem CID 19477146) has the molecular formula C14H16ClN3O4S and a molecular weight of 357.82 g/mol. Its IUPAC name is 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide
PubChem CID19477146
Molecular FormulaC14H16ClN3O4S
Molecular Weight357.82 g/mol
Exact Mass357.06
IUPAC Name4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2c(Cl)c(C)nn2C)c1
InChIInChI=1S/C14H16ClN3O4S/c1-4-23(21,22)9-5-6-11(19)10(7-9)16-14(20)13-12(15)8(2)17-18(13)3/h5-7,19H,4H2,1-3H3,(H,16,20)
InChIKeyAXTUZEOTTXVBOO-UHFFFAOYSA-N
XLogP2.13
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.82
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478569
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methylpyrazole-3-carboxamide
CID 19475773
4-chloro-1,3-dimethyl-N-(4-sulfamoylphenyl)pyrazole-5-carboxamide
CID 3604338
N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 46523475
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylamino)acetamide
CID 120703363
2,4-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-5-fluorobenzamide
CID 51206951
3,5-dichloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-methoxybenzamide
CID 35978682
methyl N-(5-ethylsulfonyl-2-hydroxyphenyl)carbamate
CID 71211128
2-chloro-5-(dimethylsulfamoyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 55362920
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-methyl-3-oxo-5,6-diphenylpyridazine-4-carboxamide
CID 108790651
3-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-benzothiophene-2-carboxamide
CID 31618494
4-(dimethylamino)-N-(5-ethylsulfonyl-2-hydroxyphenyl)benzamide
CID 31618431

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide (CID 19477146) is 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2c(Cl)c(C)nn2C)c1.
What is the InChIKey of 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide?
The InChIKey is AXTUZEOTTXVBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O4S/c1-4-23(21,22)9-5-6-11(19)10(7-9)16-14(20)13-12(15)8(2)17-18(13)3/h5-7,19H,4H2,1-3H3,(H,16,20).
What are the key properties of 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide?
4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide has a molecular weight of 357.82 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 19477146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).