N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid

C22H28N10O7S2 — CID 161405944

IUPACN-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCN(C)S(=O)(=O)NC(=O)c1cnn(-c2cccnc2)c1.CN(C)S(N)(=O)=O.O=C(O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C11H13N5O3S.C9H7N3O2.C2H8N2O2S/c1-15(2)20(18,19)14-11(17)9-6-13-16(8-9)10-4-3-5-12-7-10;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8;1-4(2)7(3,5)6/h3-8H,1-2H3,(H,14,17);1-6H,(H,13,14);1-2H3,(H2,3,5,6)
InChIKeyVUVKBDJQXBYPTN-UHFFFAOYSA-N
MW608.66 g/mol
LogP-0.48
Rot. Bonds7

About N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid

N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid (PubChem CID 161405944) has the molecular formula C22H28N10O7S2 and a molecular weight of 608.66 g/mol. Its IUPAC name is N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid.

Molecular Properties

Compound NameN-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid
PubChem CID161405944
Molecular FormulaC22H28N10O7S2
Molecular Weight608.66 g/mol
Exact Mass608.16
IUPAC NameN-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid
SMILESCN(C)S(=O)(=O)NC(=O)c1cnn(-c2cccnc2)c1.CN(C)S(N)(=O)=O.O=C(O)c1cnn(-c2cccnc2)c1
InChIInChI=1S/C11H13N5O3S.C9H7N3O2.C2H8N2O2S/c1-15(2)20(18,19)14-11(17)9-6-13-16(8-9)10-4-3-5-12-7-10;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8;1-4(2)7(3,5)6/h3-8H,1-2H3,(H,14,17);1-6H,(H,13,14);1-2H3,(H2,3,5,6)
InChIKeyVUVKBDJQXBYPTN-UHFFFAOYSA-N
XLogP-0.48
TPSA228.60 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.66
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

1H-Pyrazole-4-carboxylic acid, 1-methyl-3-((3-pyridinylamino)sulfonyl)-
CID 3075391
N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide
CID 53482979
1-[[5-(3-Azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 156825983
N-(1-hydroxy-2-methylpropan-2-yl)-3-methyl-1-pyridin-3-ylpyrazole-4-carboxamide;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 157576719
Ethyl 3-methyl-1-pyridin-3-ylpyrazole-4-carboxylate;3-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 158032263
3-bromo-1-pyridin-3-ylpyrazole-4-carboxylic acid;tert-butyl N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)carbamate
CID 158121313
N,N-dimethyl-1-pyridin-3-ylpyrazole-4-carboxamide;1-pyridin-3-ylpyrazole-4-carbonyl chloride;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 158663377
tert-butyl N-(5-methyl-1-pyridin-3-ylpyrazol-4-yl)carbamate;5-methyl-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 158880076
oxalyl dichloride;1-pyridin-3-ylpyrazole-4-carboxylic acid;2-pyridin-3-yl-1H-pyrazol-2-ium-4-carbonyl chloride;chloride
CID 159502473
Ethyl 1-pyridin-3-ylpyrazole-4-carboxylate;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160719929
1-Pyridin-3-ylpyrazole-4-carbonitrile;1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 160900879
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)carbamate;3-chloro-1-pyridin-3-ylpyrazole-4-carboxylic acid
CID 161022137

Frequently Asked Questions

What is the IUPAC name of N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The IUPAC name of N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid (CID 161405944) is N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid.
What is the SMILES notation for N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The canonical SMILES for N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid is CN(C)S(=O)(=O)NC(=O)c1cnn(-c2cccnc2)c1.CN(C)S(N)(=O)=O.O=C(O)c1cnn(-c2cccnc2)c1.
What is the InChIKey of N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid?
The InChIKey is VUVKBDJQXBYPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O3S.C9H7N3O2.C2H8N2O2S/c1-15(2)20(18,19)14-11(17)9-6-13-16(8-9)10-4-3-5-12-7-10;13-9(14)7-4-11-12(6-7)8-2-1-3-10-5-8;1-4(2)7(3,5)6/h3-8H,1-2H3,(H,14,17);1-6H,(H,13,14);1-2H3,(H2,3,5,6).
What are the key properties of N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid?
N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid has a molecular weight of 608.66 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dimethylsulfamoyl)-1-pyridin-3-ylpyrazole-4-carboxamide;[methyl(sulfamoyl)amino]methane;1-pyridin-3-ylpyrazole-4-carboxylic acid is sourced from PubChem (CID 161405944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).