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

C25H18N6O5 — CID 142699429

IUPAC3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCOc1cccc(C(=O)Nn2c(-c3cccc([N+](=O)[O-])c3)nc3c(-c4ccccc4)n[nH]c3c2=O)c1
InChIInChI=1S/C25H18N6O5/c1-36-19-12-6-10-17(14-19)24(32)29-30-23(16-9-5-11-18(13-16)31(34)35)26-21-20(15-7-3-2-4-8-15)27-28-22(21)25(30)33/h2-14H,1H3,(H,27,28)(H,29,32)
InChIKeyPSCDTCXZILORFD-UHFFFAOYSA-N
MW482.46 g/mol
LogP3.75
Rot. Bonds6

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

3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (PubChem CID 142699429) has the molecular formula C25H18N6O5 and a molecular weight of 482.46 g/mol. Its IUPAC name is 3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
PubChem CID142699429
Molecular FormulaC25H18N6O5
Molecular Weight482.46 g/mol
Exact Mass482.13
IUPAC Name3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide
SMILESCOc1cccc(C(=O)Nn2c(-c3cccc([N+](=O)[O-])c3)nc3c(-c4ccccc4)n[nH]c3c2=O)c1
InChIInChI=1S/C25H18N6O5/c1-36-19-12-6-10-17(14-19)24(32)29-30-23(16-9-5-11-18(13-16)31(34)35)26-21-20(15-7-3-2-4-8-15)27-28-22(21)25(30)33/h2-14H,1H3,(H,27,28)(H,29,32)
InChIKeyPSCDTCXZILORFD-UHFFFAOYSA-N
XLogP3.75
TPSA145.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[3-(3-chlorophenyl)-5-(3-methoxyphenyl)-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]pyridine-3-carboxamide
CID 142699472
N-[3-(4-fluorophenyl)-5-[(3-methoxyphenyl)methyl]-7-oxo-1H-pyrazolo[4,3-d]pyrimidin-6-yl]-3-methoxybenzamide
CID 142699451
N-[2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]-3-methyl-4-nitrobenzamide
CID 23989138
4-(4-methoxyphenyl)-3-(3-nitrophenyl)-1H-1,2,4-triazole-5-thione
CID 1157490
2-chloro-N-[2-(3-methoxyphenyl)-4-oxoquinazolin-3-yl]benzamide
CID 23994102
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687
N-[3-(3-methoxyphenyl)-1-methyl-4-oxoquinolin-2-yl]-3-nitrobenzamide
CID 4903800
3-methoxy-N-(2-methyl-4-nitrophenyl)benzamide
CID 4992628
N-[5-(furan-2-yl)-3-phenyl-1H-pyrazol-4-yl]-3-methoxybenzamide
CID 42687656
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
N-(4-methoxyphenyl)sulfonyl-3-nitrobenzamide
CID 22007146
8-(3-methoxyphenyl)-10-(3-nitrophenyl)-2,4,5,6,7,11,12-heptazatricyclo[7.4.0.03,7]trideca-1(9),3,5,10-tetraen-13-one
CID 135894725

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The IUPAC name of 3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide (CID 142699429) is 3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is COc1cccc(C(=O)Nn2c(-c3cccc([N+](=O)[O-])c3)nc3c(-c4ccccc4)n[nH]c3c2=O)c1.
What is the InChIKey of 3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
The InChIKey is PSCDTCXZILORFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O5/c1-36-19-12-6-10-17(14-19)24(32)29-30-23(16-9-5-11-18(13-16)31(34)35)26-21-20(15-7-3-2-4-8-15)27-28-22(21)25(30)33/h2-14H,1H3,(H,27,28)(H,29,32).
What are the key properties of 3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide?
3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide has a molecular weight of 482.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-(3-nitrophenyl)-7-oxo-3-phenyl-1H-pyrazolo[4,3-d]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 142699429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).