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

C27H24ClN5O4 — CID 140960061

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

(2-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone (PubChem CID 140960061) has the molecular formula C27H24ClN5O4 and a molecular weight of 517.97 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 140960061
• Molecular Formula: C27H24ClN5O4
• Molecular Weight: 517.97 g/mol
• Exact Mass: 517.15
• IUPAC Name: (2-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
• SMILES: COc1ccc(Cn2nc(Nc3cc(C4CC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C27H24ClN5O4/c1-16-25(33(35)36)27(31-32(16)15-17-7-11-19(37-2)12-8-17)30-24-13-23(18-9-10-18)29-14-21(24)26(34)20-5-3-4-6-22(20)28/h3-8,11-14,18H,9-10,15H2,1-2H3,(H,29,30,31)
• InChIKey: XTVPJFBMCQKBNW-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 112.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.97
LogP ≤ 5	6.06
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-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?

The IUPAC name of (2-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone (CID 140960061) is (2-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone.

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

The canonical SMILES for (2-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone is COc1ccc(Cn2nc(Nc3cc(C4CC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.

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

The InChIKey is XTVPJFBMCQKBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O4/c1-16-25(33(35)36)27(31-32(16)15-17-7-11-19(37-2)12-8-17)30-24-13-23(18-9-10-18)29-14-21(24)26(34)20-5-3-4-6-22(20)28/h3-8,11-14,18H,9-10,15H2,1-2H3,(H,29,30,31).

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

(2-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone has a molecular weight of 517.97 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[6-cyclopropyl-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 140960061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).