N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

C26H20N6O4 — CID 46880704

IUPACN-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESO=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(CCc3ccccc3)[nH]nc2c1=O)c1ccccc1
InChIInChI=1S/C26H20N6O4/c33-25(18-10-5-2-6-11-18)30-31-24(19-12-7-13-20(16-19)32(35)36)27-22-21(28-29-23(22)26(31)34)15-14-17-8-3-1-4-9-17/h1-13,16H,14-15H2,(H,28,29)(H,30,33)
InChIKeyXPAGDQWLMWMPEF-UHFFFAOYSA-N
MW480.48 g/mol
LogP3.86
Rot. Bonds7

About N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 46880704) has the molecular formula C26H20N6O4 and a molecular weight of 480.48 g/mol. Its IUPAC name is N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID46880704
Molecular FormulaC26H20N6O4
Molecular Weight480.48 g/mol
Exact Mass480.15
IUPAC NameN-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESO=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(CCc3ccccc3)[nH]nc2c1=O)c1ccccc1
InChIInChI=1S/C26H20N6O4/c33-25(18-10-5-2-6-11-18)30-31-24(19-12-7-13-20(16-19)32(35)36)27-22-21(28-29-23(22)26(31)34)15-14-17-8-3-1-4-9-17/h1-13,16H,14-15H2,(H,28,29)(H,30,33)
InChIKeyXPAGDQWLMWMPEF-UHFFFAOYSA-N
XLogP3.86
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 46880704) is N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is O=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(CCc3ccccc3)[nH]nc2c1=O)c1ccccc1.
What is the InChIKey of N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is XPAGDQWLMWMPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O4/c33-25(18-10-5-2-6-11-18)30-31-24(19-12-7-13-20(16-19)32(35)36)27-22-21(28-29-23(22)26(31)34)15-14-17-8-3-1-4-9-17/h1-13,16H,14-15H2,(H,28,29)(H,30,33).
What are the key properties of N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 480.48 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-nitrophenyl)-7-oxo-3-(2-phenylethyl)-2H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 46880704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).