3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C24H16ClN5O3 — CID 130192909

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

3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 130192909) has the molecular formula C24H16ClN5O3 and a molecular weight of 457.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 130192909
• Molecular Formula: C24H16ClN5O3
• Molecular Weight: 457.88 g/mol
• Exact Mass: 457.09
• IUPAC Name: 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3cccnc3)[nH]n12
• InChI: InChI=1S/C24H16ClN5O3/c25-18-7-3-17(4-8-18)23-21(12-15-2-1-11-26-14-15)28-29-22(31)13-20(27-24(23)29)16-5-9-19(10-6-16)30(32)33/h1-11,13-14,28H,12H2
• InChIKey: HFZMBVVZWLBYTG-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 106.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.88
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 130192909) is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3cccnc3)[nH]n12.

What is the InChIKey of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is HFZMBVVZWLBYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN5O3/c25-18-7-3-17(4-8-18)23-21(12-15-2-1-11-26-14-15)28-29-22(31)13-20(27-24(23)29)16-5-9-19(10-6-16)30(32)33/h1-11,13-14,28H,12H2.

What are the key properties of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?

3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 457.88 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-2-(pyridin-3-ylmethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 130192909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).