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

C21H31N5O5S — CID 137499521

IUPAC3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)CCO)n(C)n1
InChIInChI=1S/C21H31N5O5S/c1-13(2)15-8-7-9-16(14(3)4)19(15)22-21(29)24-32(30,31)18-12-17(26(6)23-18)20(28)25(5)10-11-27/h7-9,12-14,27H,10-11H2,1-6H3,(H2,22,24,29)
InChIKeyDPEPKRVHHUSIOL-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.24
Rot. Bonds8

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

3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 137499521) has the molecular formula C21H31N5O5S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide
PubChem CID137499521
Molecular FormulaC21H31N5O5S
Molecular Weight465.58 g/mol
Exact Mass465.20
IUPAC Name3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)CCO)n(C)n1
InChIInChI=1S/C21H31N5O5S/c1-13(2)15-8-7-9-16(14(3)4)19(15)22-21(29)24-32(30,31)18-12-17(26(6)23-18)20(28)25(5)10-11-27/h7-9,12-14,27H,10-11H2,1-6H3,(H2,22,24,29)
InChIKeyDPEPKRVHHUSIOL-UHFFFAOYSA-N
XLogP2.24
TPSA133.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide?
The IUPAC name of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide (CID 137499521) is 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(=O)N(C)CCO)n(C)n1.
What is the InChIKey of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide?
The InChIKey is DPEPKRVHHUSIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O5S/c1-13(2)15-8-7-9-16(14(3)4)19(15)22-21(29)24-32(30,31)18-12-17(26(6)23-18)20(28)25(5)10-11-27/h7-9,12-14,27H,10-11H2,1-6H3,(H2,22,24,29).
What are the key properties of 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide?
3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 465.58 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 137499521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).