N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

C24H15FN6O4 — CID 46880654

IUPACN-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESO=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(F)cc3)n[nH]c2c1=O)c1ccccc1
InChIInChI=1S/C24H15FN6O4/c25-17-11-9-14(10-12-17)19-20-21(28-27-19)24(33)30(29-23(32)15-5-2-1-3-6-15)22(26-20)16-7-4-8-18(13-16)31(34)35/h1-13H,(H,27,28)(H,29,32)
InChIKeyJZYYZOIUGDCPNW-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.88
Rot. Bonds5

About N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide

N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 46880654) has the molecular formula C24H15FN6O4 and a molecular weight of 470.42 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID46880654
Molecular FormulaC24H15FN6O4
Molecular Weight470.42 g/mol
Exact Mass470.11
IUPAC NameN-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESO=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(F)cc3)n[nH]c2c1=O)c1ccccc1
InChIInChI=1S/C24H15FN6O4/c25-17-11-9-14(10-12-17)19-20-21(28-27-19)24(33)30(29-23(32)15-5-2-1-3-6-15)22(26-20)16-7-4-8-18(13-16)31(34)35/h1-13H,(H,27,28)(H,29,32)
InChIKeyJZYYZOIUGDCPNW-UHFFFAOYSA-N
XLogP3.88
TPSA135.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.88
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-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 46880654) is N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is O=C(Nn1c(-c2cccc([N+](=O)[O-])c2)nc2c(-c3ccc(F)cc3)n[nH]c2c1=O)c1ccccc1.
What is the InChIKey of N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is JZYYZOIUGDCPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15FN6O4/c25-17-11-9-14(10-12-17)19-20-21(28-27-19)24(33)30(29-23(32)15-5-2-1-3-6-15)22(26-20)16-7-4-8-18(13-16)31(34)35/h1-13H,(H,27,28)(H,29,32).
What are the key properties of N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 470.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-5-(3-nitrophenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 46880654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).