3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C24H14Cl2N4O3 — CID 130192819

IUPAC3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(-c3ccccc3)[nH]n12
InChIInChI=1S/C24H14Cl2N4O3/c25-18-11-8-16(12-19(18)26)22-23(15-4-2-1-3-5-15)28-29-21(31)13-20(27-24(22)29)14-6-9-17(10-7-14)30(32)33/h1-13,28H
InChIKeyNWCUESFXBCLARE-UHFFFAOYSA-N
MW477.31 g/mol
LogP6.24
Rot. Bonds4

About 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192819) has the molecular formula C24H14Cl2N4O3 and a molecular weight of 477.31 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID130192819
Molecular FormulaC24H14Cl2N4O3
Molecular Weight477.31 g/mol
Exact Mass476.04
IUPAC Name3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(-c3ccccc3)[nH]n12
InChIInChI=1S/C24H14Cl2N4O3/c25-18-11-8-16(12-19(18)26)22-23(15-4-2-1-3-5-15)28-29-21(31)13-20(27-24(22)29)14-6-9-17(10-7-14)30(32)33/h1-13,28H
InChIKeyNWCUESFXBCLARE-UHFFFAOYSA-N
XLogP6.24
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.31
LogP ≤ 56.24
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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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192819) is 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)c(Cl)c3)c(-c3ccccc3)[nH]n12.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is NWCUESFXBCLARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2N4O3/c25-18-11-8-16(12-19(18)26)22-23(15-4-2-1-3-5-15)28-29-21(31)13-20(27-24(22)29)14-6-9-17(10-7-14)30(32)33/h1-13,28H.
What are the key properties of 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 477.31 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-(4-nitrophenyl)-2-phenyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).