2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide

C24H21ClN6O4 — CID 122311070

About 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide

2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide (PubChem CID 122311070) has the molecular formula C24H21ClN6O4 and a molecular weight of 492.92 g/mol. Its IUPAC name is 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide
• PubChem CID: 122311070
• Molecular Formula: C24H21ClN6O4
• Molecular Weight: 492.92 g/mol
• Exact Mass: 492.13
• IUPAC Name: 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide
• SMILES: Cc1nc(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc(-n2nc(C)c(C)c2C)n1
• InChI: InChI=1S/C24H21ClN6O4/c1-13-14(2)29-30(15(13)3)22-12-23(27-16(4)26-22)35-19-8-5-17(6-9-19)28-24(32)20-10-7-18(31(33)34)11-21(20)25/h5-12H,1-4H3,(H,28,32)
• InChIKey: ULBWKMDZWMDQPU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 125.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.92
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide?

The IUPAC name of 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide (CID 122311070) is 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide is Cc1nc(Oc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)cc(-n2nc(C)c(C)c2C)n1.

What is the InChIKey of 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide?

The InChIKey is ULBWKMDZWMDQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN6O4/c1-13-14(2)29-30(15(13)3)22-12-23(27-16(4)26-22)35-19-8-5-17(6-9-19)28-24(32)20-10-7-18(31(33)34)11-21(20)25/h5-12H,1-4H3,(H,28,32).

What are the key properties of 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide?

2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide has a molecular weight of 492.92 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[4-[2-methyl-6-(3,4,5-trimethylpyrazol-1-yl)pyrimidin-4-yl]oxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 122311070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).