methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

C27H33N5O7 — CID 166042379

About methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate

methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (PubChem CID 166042379) has the molecular formula C27H33N5O7 and a molecular weight of 539.59 g/mol. Its IUPAC name is methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
• PubChem CID: 166042379
• Molecular Formula: C27H33N5O7
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.24
• IUPAC Name: methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate
• SMILES: COC(=O)c1cc(C)nc(-c2cnn(C)c2OCCC[C@@H](C)CNc2cc(C3OCCO3)ccc2[N+](=O)[O-])c1
• InChI: InChI=1S/C27H33N5O7/c1-17(15-28-23-13-19(27-38-10-11-39-27)7-8-24(23)32(34)35)6-5-9-37-25-21(16-29-31(25)3)22-14-20(26(33)36-4)12-18(2)30-22/h7-8,12-14,16-17,27-28H,5-6,9-11,15H2,1-4H3/t17-/m1/s1
• InChIKey: YPMLMJWEIGUPME-QGZVFWFLSA-N
• XLogP: 4.44
• TPSA: 139.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?

The IUPAC name of methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate (CID 166042379) is methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate.

What is the SMILES notation for methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?

The canonical SMILES for methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is COC(=O)c1cc(C)nc(-c2cnn(C)c2OCCC[C@@H](C)CNc2cc(C3OCCO3)ccc2[N+](=O)[O-])c1.

What is the InChIKey of methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?

The InChIKey is YPMLMJWEIGUPME-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H33N5O7/c1-17(15-28-23-13-19(27-38-10-11-39-27)7-8-24(23)32(34)35)6-5-9-37-25-21(16-29-31(25)3)22-14-20(26(33)36-4)12-18(2)30-22/h7-8,12-14,16-17,27-28H,5-6,9-11,15H2,1-4H3/t17-/m1/s1.

What are the key properties of methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate?

methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate has a molecular weight of 539.59 g/mol, XLogP of 4.44, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(4R)-5-[5-(1,3-dioxolan-2-yl)-2-nitroanilino]-4-methylpentoxy]-1-methylpyrazol-4-yl]-6-methylpyridine-4-carboxylate is sourced from PubChem (CID 166042379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).