5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H12N4O3 — CID 780980

IUPAC5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H12N4O3/c23-18-11-15(13-6-8-14(9-7-13)22(24)25)19-17-10-16(20-21(17)18)12-4-2-1-3-5-12/h1-11,20H
InChIKeyWWELLALNPWKFTC-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.26
Rot. Bonds3

About 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 780980) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID780980
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(-c3ccccc3)[nH]n12
InChIInChI=1S/C18H12N4O3/c23-18-11-15(13-6-8-14(9-7-13)22(24)25)19-17-10-16(20-21(17)18)12-4-2-1-3-5-12/h1-11,20H
InChIKeyWWELLALNPWKFTC-UHFFFAOYSA-N
XLogP3.26
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 1113030
2-(3-fluorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 1203817
2,5-diphenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 2818800
5-amino-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 13396558
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
2-amino-3-nitro-5-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 15313319
4,6-bis(4-nitrophenyl)-1H-pyrimidin-2-one
CID 630860
7-phenyl-6H-pyrazolo[5,1-c][1,2,4]triazin-4-one
CID 102478161
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 3764450
6-[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]-4-phenyl-1H-pyrimidin-2-one
CID 167440252
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
5-(1-ethylpyrazol-4-yl)-2-(4-fluorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 46973873

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 780980) is 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2cc(-c3ccccc3)[nH]n12.
What is the InChIKey of 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is WWELLALNPWKFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c23-18-11-15(13-6-8-14(9-7-13)22(24)25)19-17-10-16(20-21(17)18)12-4-2-1-3-5-12/h1-11,20H.
What are the key properties of 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 332.32 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 780980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).