N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H23N5O6 — CID 86717072

IUPACN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)NC34C(=O)c5c([N+](=O)[O-])cccc5C3(O)Oc3cc(C(C)C)ccc34)c2n1
InChIInChI=1S/C27H23N5O6/c1-13(2)16-8-9-18-21(11-16)38-27(35)19-6-5-7-20(32(36)37)22(19)23(33)26(18,27)30-25(34)17-12-28-31-15(4)10-14(3)29-24(17)31/h5-13,35H,1-4H3,(H,30,34)
InChIKeyUTSFIQNWPRJAGE-UHFFFAOYSA-N
MW513.51 g/mol
LogP3.44
Rot. Bonds4

About N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 86717072) has the molecular formula C27H23N5O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID86717072
Molecular FormulaC27H23N5O6
Molecular Weight513.51 g/mol
Exact Mass513.16
IUPAC NameN-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)NC34C(=O)c5c([N+](=O)[O-])cccc5C3(O)Oc3cc(C(C)C)ccc34)c2n1
InChIInChI=1S/C27H23N5O6/c1-13(2)16-8-9-18-21(11-16)38-27(35)19-6-5-7-20(32(36)37)22(19)23(33)26(18,27)30-25(34)17-12-28-31-15(4)10-14(3)29-24(17)31/h5-13,35H,1-4H3,(H,30,34)
InChIKeyUTSFIQNWPRJAGE-UHFFFAOYSA-N
XLogP3.44
TPSA148.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 86717072) is N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)NC34C(=O)c5c([N+](=O)[O-])cccc5C3(O)Oc3cc(C(C)C)ccc34)c2n1.
What is the InChIKey of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is UTSFIQNWPRJAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O6/c1-13(2)16-8-9-18-21(11-16)38-27(35)19-6-5-7-20(32(36)37)22(19)23(33)26(18,27)30-25(34)17-12-28-31-15(4)10-14(3)29-24(17)31/h5-13,35H,1-4H3,(H,30,34).
What are the key properties of N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 513.51 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4b-hydroxy-1-nitro-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 86717072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).