3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H11ClN4O3 — CID 3764450

IUPAC3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c[nH]n12
InChIInChI=1S/C18H11ClN4O3/c19-13-5-1-11(2-6-13)15-10-20-22-17(24)9-16(21-18(15)22)12-3-7-14(8-4-12)23(25)26/h1-10,20H
InChIKeyLXMPLKYHHCUAML-UHFFFAOYSA-N
MW366.76 g/mol
LogP3.92
Rot. Bonds3

About 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 3764450) has the molecular formula C18H11ClN4O3 and a molecular weight of 366.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID3764450
Molecular FormulaC18H11ClN4O3
Molecular Weight366.76 g/mol
Exact Mass366.05
IUPAC Name3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c[nH]n12
InChIInChI=1S/C18H11ClN4O3/c19-13-5-1-11(2-6-13)15-10-20-22-17(24)9-16(21-18(15)22)12-3-7-14(8-4-12)23(25)26/h1-10,20H
InChIKeyLXMPLKYHHCUAML-UHFFFAOYSA-N
XLogP3.92
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.76
LogP ≤ 53.92
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

3-(4-chlorophenyl)-5-phenyl-1H-pyrazolo[1,5-a]pyrimidine-7-thione
CID 4896211
3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192909
3-(4-chlorophenyl)-5-(3-nitrophenyl)-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 130192912
3-(4-fluorophenyl)-5-pyridin-3-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 70925446
5-methyl-3-(4-nitrophenyl)-6-(2,2,2-trifluoroethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82273557
(6R)-6-methyl-2-(4-nitrophenyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 125451132
5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 780980
2-(4-iodophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 1113030
3-(3,4-dichlorophenyl)-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82274180
2-(4-chlorophenyl)-6-nitroimidazo[1,2-a]pyridine
CID 67122921
5-(2,4-dichlorophenyl)-3-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 22308919
5-(2,5-dichlorophenyl)-3-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 22308864

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 3764450) is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c[nH]n12.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is LXMPLKYHHCUAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3/c19-13-5-1-11(2-6-13)15-10-20-22-17(24)9-16(21-18(15)22)12-3-7-14(8-4-12)23(25)26/h1-10,20H.
What are the key properties of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 366.76 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 3764450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).