2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C25H16Cl2N4O3 — CID 118541117

IUPAC2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cl)c(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H16Cl2N4O3/c26-18-10-6-16(7-11-18)21-20(14-15-4-2-1-3-5-15)29-30-24(21)28-23(22(27)25(30)32)17-8-12-19(13-9-17)31(33)34/h1-13,29H,14H2
InChIKeyFWAJJVIPJZWHSF-UHFFFAOYSA-N
MW491.33 g/mol
LogP6.16
Rot. Bonds5

About 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 118541117) has the molecular formula C25H16Cl2N4O3 and a molecular weight of 491.33 g/mol. Its IUPAC name is 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID118541117
Molecular FormulaC25H16Cl2N4O3
Molecular Weight491.33 g/mol
Exact Mass490.06
IUPAC Name2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESO=c1c(Cl)c(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12
InChIInChI=1S/C25H16Cl2N4O3/c26-18-10-6-16(7-11-18)21-20(14-15-4-2-1-3-5-15)29-30-24(21)28-23(22(27)25(30)32)17-8-12-19(13-9-17)31(33)34/h1-13,29H,14H2
InChIKeyFWAJJVIPJZWHSF-UHFFFAOYSA-N
XLogP6.16
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.33
LogP ≤ 56.16
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 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 118541117) is 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1c(Cl)c(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12.
What is the InChIKey of 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is FWAJJVIPJZWHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2N4O3/c26-18-10-6-16(7-11-18)21-20(14-15-4-2-1-3-5-15)29-30-24(21)28-23(22(27)25(30)32)17-8-12-19(13-9-17)31(33)34/h1-13,29H,14H2.
What are the key properties of 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 491.33 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-chloro-3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118541117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).