(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone

C28H27ClN6O5 — CID 137462379

About (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone

(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone (PubChem CID 137462379) has the molecular formula C28H27ClN6O5 and a molecular weight of 563.01 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone
• PubChem CID: 137462379
• Molecular Formula: C28H27ClN6O5
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.17
• IUPAC Name: (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone
• SMILES: COc1ccc(Cn2nc(Nc3cc(N4CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C28H27ClN6O5/c1-18-26(35(37)38)28(32-34(18)17-19-7-9-20(39-2)10-8-19)31-24-15-25(33-11-13-40-14-12-33)30-16-22(24)27(36)21-5-3-4-6-23(21)29/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,31,32)
• InChIKey: SDGVQTLYTJHHDZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 124.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone?

The IUPAC name of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone (CID 137462379) is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone.

What is the SMILES notation for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone?

The canonical SMILES for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone is COc1ccc(Cn2nc(Nc3cc(N4CCOCC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.

What is the InChIKey of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone?

The InChIKey is SDGVQTLYTJHHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O5/c1-18-26(35(37)38)28(32-34(18)17-19-7-9-20(39-2)10-8-19)31-24-15-25(33-11-13-40-14-12-33)30-16-22(24)27(36)21-5-3-4-6-23(21)29/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,31,32).

What are the key properties of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone?

(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone has a molecular weight of 563.01 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-morpholin-4-yl-3-pyridinyl]methanone is sourced from PubChem (CID 137462379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).