4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid

C14H17N3O4S — CID 135319075

IUPAC4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H17N3O4S/c1-9-12(13(14(18)19)16-15-9)8-10-4-6-11(7-5-10)22(20,21)17(2)3/h4-7H,8H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyLYMFOBUSMIAJKM-UHFFFAOYSA-N
MW323.37 g/mol
LogP1.26
Rot. Bonds5

About 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid

4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (PubChem CID 135319075) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
PubChem CID135319075
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid
SMILESCc1[nH]nc(C(=O)O)c1Cc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C14H17N3O4S/c1-9-12(13(14(18)19)16-15-9)8-10-4-6-11(7-5-10)22(20,21)17(2)3/h4-7H,8H2,1-3H3,(H,15,16)(H,18,19)
InChIKeyLYMFOBUSMIAJKM-UHFFFAOYSA-N
XLogP1.26
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid (CID 135319075) is 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is Cc1[nH]nc(C(=O)O)c1Cc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
The InChIKey is LYMFOBUSMIAJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-9-12(13(14(18)19)16-15-9)8-10-4-6-11(7-5-10)22(20,21)17(2)3/h4-7H,8H2,1-3H3,(H,15,16)(H,18,19).
What are the key properties of 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid?
4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylsulfamoyl)phenyl]methyl]-5-methyl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 135319075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).