methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate

C26H32N6O5 — CID 176898612

IUPACmethyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2OCCN2CCCCC(Nc3ccccc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C26H32N6O5/c1-18-14-19(26(33)36-3)15-23(28-18)21-16-27-30(2)25(21)37-13-12-31-11-7-6-8-20(17-31)29-22-9-4-5-10-24(22)32(34)35/h4-5,9-10,14-16,20,29H,6-8,11-13,17H2,1-3H3
InChIKeyWMKISMOCJNDQCW-UHFFFAOYSA-N
MW508.58 g/mol
LogP3.83
Rot. Bonds9

About methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate

methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate (PubChem CID 176898612) has the molecular formula C26H32N6O5 and a molecular weight of 508.58 g/mol. Its IUPAC name is methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate
PubChem CID176898612
Molecular FormulaC26H32N6O5
Molecular Weight508.58 g/mol
Exact Mass508.24
IUPAC Namemethyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(C)nc(-c2cnn(C)c2OCCN2CCCCC(Nc3ccccc3[N+](=O)[O-])C2)c1
InChIInChI=1S/C26H32N6O5/c1-18-14-19(26(33)36-3)15-23(28-18)21-16-27-30(2)25(21)37-13-12-31-11-7-6-8-20(17-31)29-22-9-4-5-10-24(22)32(34)35/h4-5,9-10,14-16,20,29H,6-8,11-13,17H2,1-3H3
InChIKeyWMKISMOCJNDQCW-UHFFFAOYSA-N
XLogP3.83
TPSA124.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate (CID 176898612) is methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate is COC(=O)c1cc(C)nc(-c2cnn(C)c2OCCN2CCCCC(Nc3ccccc3[N+](=O)[O-])C2)c1.
What is the InChIKey of methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate?
The InChIKey is WMKISMOCJNDQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5/c1-18-14-19(26(33)36-3)15-23(28-18)21-16-27-30(2)25(21)37-13-12-31-11-7-6-8-20(17-31)29-22-9-4-5-10-24(22)32(34)35/h4-5,9-10,14-16,20,29H,6-8,11-13,17H2,1-3H3.
What are the key properties of methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate?
methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-6-[1-methyl-5-[2-[3-(2-nitroanilino)azepan-1-yl]ethoxy]pyrazol-4-yl]pyridine-4-carboxylate is sourced from PubChem (CID 176898612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).