tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate

C15H18N4O6S — CID 130406454

IUPACtert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nccc1NS(=O)(=O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C15H18N4O6S/c1-15(2,3)25-14(22)19-12(6-7-17-19)18-26(23,24)9-4-5-11(20)10(8-9)13(16)21/h4-8,18,20H,1-3H3,(H2,16,21)
InChIKeyYMRXNABKLBIPLI-UHFFFAOYSA-N
MW382.40 g/mol
LogP1.27
Rot. Bonds4

About tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate

tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate (PubChem CID 130406454) has the molecular formula C15H18N4O6S and a molecular weight of 382.40 g/mol. Its IUPAC name is tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate
PubChem CID130406454
Molecular FormulaC15H18N4O6S
Molecular Weight382.40 g/mol
Exact Mass382.09
IUPAC Nametert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nccc1NS(=O)(=O)c1ccc(O)c(C(N)=O)c1
InChIInChI=1S/C15H18N4O6S/c1-15(2,3)25-14(22)19-12(6-7-17-19)18-26(23,24)9-4-5-11(20)10(8-9)13(16)21/h4-8,18,20H,1-3H3,(H2,16,21)
InChIKeyYMRXNABKLBIPLI-UHFFFAOYSA-N
XLogP1.27
TPSA153.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate (CID 130406454) is tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1nccc1NS(=O)(=O)c1ccc(O)c(C(N)=O)c1.
What is the InChIKey of tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate?
The InChIKey is YMRXNABKLBIPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O6S/c1-15(2,3)25-14(22)19-12(6-7-17-19)18-26(23,24)9-4-5-11(20)10(8-9)13(16)21/h4-8,18,20H,1-3H3,(H2,16,21).
What are the key properties of tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate?
tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate has a molecular weight of 382.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-carbamoyl-4-hydroxyphenyl)sulfonylamino]pyrazole-1-carboxylate is sourced from PubChem (CID 130406454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).