[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate

C19H19N3O5 — CID 110169592

IUPAC[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate
SMILESCOc1ccc2c(c1)c(OC(=O)C(C)C)nn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-12(2)19(23)27-18-16-10-15(26-3)7-8-17(16)21(20-18)11-13-5-4-6-14(9-13)22(24)25/h4-10,12H,11H2,1-3H3
InChIKeyQCDKEIUPPMBXPA-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.56
Rot. Bonds6

About [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate

[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate (PubChem CID 110169592) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate
PubChem CID110169592
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate
SMILESCOc1ccc2c(c1)c(OC(=O)C(C)C)nn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O5/c1-12(2)19(23)27-18-16-10-15(26-3)7-8-17(16)21(20-18)11-13-5-4-6-14(9-13)22(24)25/h4-10,12H,11H2,1-3H3
InChIKeyQCDKEIUPPMBXPA-UHFFFAOYSA-N
XLogP3.56
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,4,6-trifluorobenzoate
CID 110169703
[5-hydroxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169664
5-methoxy-1-[(3-nitrophenyl)methyl]indazole
CID 15429052
5-methoxy-1-[(3-nitrophenyl)methyl]indole
CID 116619348
3-bromo-1-[(3-nitrophenyl)methyl]indazol-5-ol
CID 110169633
(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
CID 110169807
[5-methoxy-1-[[3-[(6-methoxy-6-oxohexanoyl)amino]phenyl]methyl]indazol-3-yl] 2,6-dichlorobenzoate
CID 110169738
N-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19408481
1-[(4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 17367131
1-[3,5-dimethyl-1-[(3-nitrophenyl)methyl]pyrazol-4-yl]propan-1-one
CID 62728559
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
2-[5-(methoxymethyl)-1-[(3-methoxyphenyl)methyl]indazol-3-yl]oxy-2-methyl-N-propan-2-ylpropanamide
CID 134809445

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate?
The IUPAC name of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate (CID 110169592) is [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate.
What is the SMILES notation for [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate?
The canonical SMILES for [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate is COc1ccc2c(c1)c(OC(=O)C(C)C)nn2Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate?
The InChIKey is QCDKEIUPPMBXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12(2)19(23)27-18-16-10-15(26-3)7-8-17(16)21(20-18)11-13-5-4-6-14(9-13)22(24)25/h4-10,12H,11H2,1-3H3.
What are the key properties of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate?
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate has a molecular weight of 369.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate is sourced from PubChem (CID 110169592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).