3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide

C22H33N5O4S — CID 137499531

IUPAC3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)nn1C
InChIInChI=1S/C22H33N5O4S/c1-8-27(9-2)21(28)18-13-19(24-26(18)7)32(30,31)25-22(29)23-20-16(14(3)4)11-10-12-17(20)15(5)6/h10-15H,8-9H2,1-7H3,(H2,23,25,29)
InChIKeyYKIHLKOMXMUKJI-UHFFFAOYSA-N
MW463.60 g/mol
LogP3.66
Rot. Bonds8

About 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide

3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide (PubChem CID 137499531) has the molecular formula C22H33N5O4S and a molecular weight of 463.60 g/mol. Its IUPAC name is 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide
PubChem CID137499531
Molecular FormulaC22H33N5O4S
Molecular Weight463.60 g/mol
Exact Mass463.23
IUPAC Name3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide
SMILESCCN(CC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)nn1C
InChIInChI=1S/C22H33N5O4S/c1-8-27(9-2)21(28)18-13-19(24-26(18)7)32(30,31)25-22(29)23-20-16(14(3)4)11-10-12-17(20)15(5)6/h10-15H,8-9H2,1-7H3,(H2,23,25,29)
InChIKeyYKIHLKOMXMUKJI-UHFFFAOYSA-N
XLogP3.66
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-1-methylpyrazole-5-carboxamide;3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide;1-[2,6-di(propan-2-yl)phenyl]-3-[1-methyl-5-(pyrrolidine-1-carbonyl)pyrazol-3-yl]sulfonylurea;3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,1-dimethyl-N-propan-2-ylpyrazole-5-carboxamide;3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,1-dimethylpyrazole-5-carboxamide
CID 159360727
1-[5-(azetidine-1-carbonyl)-1-methylpyrazol-3-yl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea;N-cyclopropyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,1-dimethylpyrazole-5-carboxamide;N,N-diethyl-3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxamide;N-ethyl-3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,1-dimethylpyrazole-5-carboxamide;3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,1-dimethylpyrazole-5-carboxamide
CID 157433934
butan-1-ol;3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide;3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 161474044
CID 175753187
CID 175753187
3-[[3-[2-methoxyethyl(methyl)amino]-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 155187914
1-[2,6-di(propan-2-yl)phenyl]-3-pyridazin-3-ylsulfonylurea
CID 155068943
1-(dimethylsulfamoyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 10711308
3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-N,N-bis(2-methoxyethyl)-1-methylpyrazole-5-carboxamide
CID 137499616
1-[2,6-di(propan-2-yl)phenyl]-3-[6-(methylamino)pyrimidin-4-yl]sulfonylurea
CID 155076518
1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 137404390
3-[[4-fluoro-2-propan-2-yl-6-(2-propan-2-yloxy-4-pyridinyl)phenyl]carbamoylsulfamoyl]-N-(2-methoxyethyl)-1-methyl-N-propylpyrazole-5-carboxamide
CID 162159458
1-[5-(dimethylamino)pyrimidin-2-yl]sulfonyl-3-[2,6-di(propan-2-yl)phenyl]urea
CID 137404422

Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide (CID 137499531) is 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide is CCN(CC)C(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)nn1C.
What is the InChIKey of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is YKIHLKOMXMUKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O4S/c1-8-27(9-2)21(28)18-13-19(24-26(18)7)32(30,31)25-22(29)23-20-16(14(3)4)11-10-12-17(20)15(5)6/h10-15H,8-9H2,1-7H3,(H2,23,25,29).
What are the key properties of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide?
3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N-diethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 137499531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).