ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate

C22H24N4O5 — CID 148514269

IUPACethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2cc(Nc3cc([N+](=O)[O-])ccc3C)ccc12
InChIInChI=1S/C22H24N4O5/c1-3-30-22(27)21-17-10-8-15(23-18-13-16(26(28)29)9-7-14(18)2)12-19(17)25(24-21)20-6-4-5-11-31-20/h7-10,12-13,20,23H,3-6,11H2,1-2H3
InChIKeyMNCWZHSERLHVHX-UHFFFAOYSA-N
MW424.46 g/mol
LogP4.87
Rot. Bonds6

About ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate

ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate (PubChem CID 148514269) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate
PubChem CID148514269
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Nameethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCO2)c2cc(Nc3cc([N+](=O)[O-])ccc3C)ccc12
InChIInChI=1S/C22H24N4O5/c1-3-30-22(27)21-17-10-8-15(23-18-13-16(26(28)29)9-7-14(18)2)12-19(17)25(24-21)20-6-4-5-11-31-20/h7-10,12-13,20,23H,3-6,11H2,1-2H3
InChIKeyMNCWZHSERLHVHX-UHFFFAOYSA-N
XLogP4.87
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

ethyl 6-nitro-1-(oxan-2-yl)indazole-3-carboxylate
CID 170986033
ethyl 6-[tert-butyl(diphenyl)silyl]oxy-1-(oxan-2-yl)indazole-3-carboxylate
CID 59370763
3-iodo-6-nitro-1-(oxan-2-yl)indazole
CID 23577850
3-ethenyl-6-nitro-1-(oxan-2-yl)indazole
CID 22136521
5-nitro-1-(oxan-2-yl)benzotriazole
CID 15147635
ethyl 3-iodo-1-(oxan-2-yl)indazole-5-carboxylate
CID 165127694
ethyl 4-bromo-5-methyl-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 135343158
methyl 5-(2-fluoroprop-2-enoylamino)-1-(oxan-2-yl)indazole-3-carboxylate
CID 166417591
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
N-(2-methyl-5-nitrophenyl)-2-[methyl(oxan-2-ylmethyl)amino]acetamide
CID 86825215
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate?
The IUPAC name of ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate (CID 148514269) is ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate?
The canonical SMILES for ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCO2)c2cc(Nc3cc([N+](=O)[O-])ccc3C)ccc12.
What is the InChIKey of ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate?
The InChIKey is MNCWZHSERLHVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-3-30-22(27)21-17-10-8-15(23-18-13-16(26(28)29)9-7-14(18)2)12-19(17)25(24-21)20-6-4-5-11-31-20/h7-10,12-13,20,23H,3-6,11H2,1-2H3.
What are the key properties of ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate?
ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-methyl-5-nitroanilino)-1-(oxan-2-yl)indazole-3-carboxylate is sourced from PubChem (CID 148514269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).