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

C25H22ClN5O6S — CID 140960053

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

(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methylsulfonyl-3-pyridinyl]methanone (PubChem CID 140960053) has the molecular formula C25H22ClN5O6S and a molecular weight of 556.00 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methylsulfonyl-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methylsulfonyl-3-pyridinyl]methanone
• PubChem CID: 140960053
• Molecular Formula: C25H22ClN5O6S
• Molecular Weight: 556.00 g/mol
• Exact Mass: 555.10
• IUPAC Name: (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methylsulfonyl-3-pyridinyl]methanone
• SMILES: COc1ccc(Cn2nc(Nc3cc(S(C)(=O)=O)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C25H22ClN5O6S/c1-15-23(31(33)34)25(29-30(15)14-16-8-10-17(37-2)11-9-16)28-21-12-22(38(3,35)36)27-13-19(21)24(32)18-6-4-5-7-20(18)26/h4-13H,14H2,1-3H3,(H,27,28,29)
• InChIKey: DOYLCLVMMZHRRJ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 146.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.00
LogP ≤ 5	4.58
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-methylsulfonyl-3-pyridinyl]methanone?

The IUPAC name of (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methylsulfonyl-3-pyridinyl]methanone (CID 140960053) is (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methylsulfonyl-3-pyridinyl]methanone.

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

The canonical SMILES for (2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methylsulfonyl-3-pyridinyl]methanone is COc1ccc(Cn2nc(Nc3cc(S(C)(=O)=O)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-methylsulfonyl-3-pyridinyl]methanone?

The InChIKey is DOYLCLVMMZHRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O6S/c1-15-23(31(33)34)25(29-30(15)14-16-8-10-17(37-2)11-9-16)28-21-12-22(38(3,35)36)27-13-19(21)24(32)18-6-4-5-7-20(18)26/h4-13H,14H2,1-3H3,(H,27,28,29).

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

(2-chlorophenyl)-[4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-6-methylsulfonyl-3-pyridinyl]methanone has a molecular weight of 556.00 g/mol, XLogP of 4.58, 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-methylsulfonyl-3-pyridinyl]methanone is sourced from PubChem (CID 140960053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).