tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate

C26H28N6O7S — CID 90293695

IUPACtert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
SMILESCN(CCN(C(=O)OC(C)(C)C)c1ccn2ncc(-c3cccc(O)c3)c2n1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H28N6O7S/c1-26(2,3)39-25(34)30(15-14-29(4)40(37,38)22-11-6-5-10-21(22)32(35)36)23-12-13-31-24(28-23)20(17-27-31)18-8-7-9-19(33)16-18/h5-13,16-17,33H,14-15H2,1-4H3
InChIKeyZCBGJYFAHLXDHD-UHFFFAOYSA-N
MW568.61 g/mol
LogP4.07
Rot. Bonds8

About tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate

tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate (PubChem CID 90293695) has the molecular formula C26H28N6O7S and a molecular weight of 568.61 g/mol. Its IUPAC name is tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
PubChem CID90293695
Molecular FormulaC26H28N6O7S
Molecular Weight568.61 g/mol
Exact Mass568.17
IUPAC Nametert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate
SMILESCN(CCN(C(=O)OC(C)(C)C)c1ccn2ncc(-c3cccc(O)c3)c2n1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C26H28N6O7S/c1-26(2,3)39-25(34)30(15-14-29(4)40(37,38)22-11-6-5-10-21(22)32(35)36)23-12-13-31-24(28-23)20(17-27-31)18-8-7-9-19(33)16-18/h5-13,16-17,33H,14-15H2,1-4H3
InChIKeyZCBGJYFAHLXDHD-UHFFFAOYSA-N
XLogP4.07
TPSA160.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate (CID 90293695) is tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate is CN(CCN(C(=O)OC(C)(C)C)c1ccn2ncc(-c3cccc(O)c3)c2n1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate?
The InChIKey is ZCBGJYFAHLXDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O7S/c1-26(2,3)39-25(34)30(15-14-29(4)40(37,38)22-11-6-5-10-21(22)32(35)36)23-12-13-31-24(28-23)20(17-27-31)18-8-7-9-19(33)16-18/h5-13,16-17,33H,14-15H2,1-4H3.
What are the key properties of tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate?
tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate has a molecular weight of 568.61 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 90293695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).