[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate

C24H15F6N3O5 — CID 110169704

IUPAC[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESCOc1ccc2c(c1)c(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)nn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H15F6N3O5/c1-37-18-5-6-20-19(11-18)21(31-32(20)12-13-3-2-4-17(7-13)33(35)36)38-22(34)14-8-15(23(25,26)27)10-16(9-14)24(28,29)30/h2-11H,12H2,1H3
InChIKeyXAXCGQDUFPVHJI-UHFFFAOYSA-N
MW539.39 g/mol
LogP6.26
Rot. Bonds6

About [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate

[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate (PubChem CID 110169704) has the molecular formula C24H15F6N3O5 and a molecular weight of 539.39 g/mol. Its IUPAC name is [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate
PubChem CID110169704
Molecular FormulaC24H15F6N3O5
Molecular Weight539.39 g/mol
Exact Mass539.09
IUPAC Name[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate
SMILESCOc1ccc2c(c1)c(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)nn2Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H15F6N3O5/c1-37-18-5-6-20-19(11-18)21(31-32(20)12-13-3-2-4-17(7-13)33(35)36)38-22(34)14-8-15(23(25,26)27)10-16(9-14)24(28,29)30/h2-11H,12H2,1H3
InChIKeyXAXCGQDUFPVHJI-UHFFFAOYSA-N
XLogP6.26
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.39
LogP ≤ 56.26
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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Frequently Asked Questions

What is the IUPAC name of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate (CID 110169704) is [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate is COc1ccc2c(c1)c(OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)nn2Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is XAXCGQDUFPVHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6N3O5/c1-37-18-5-6-20-19(11-18)21(31-32(20)12-13-3-2-4-17(7-13)33(35)36)38-22(34)14-8-15(23(25,26)27)10-16(9-14)24(28,29)30/h2-11H,12H2,1H3.
What are the key properties of [5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate?
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 539.39 g/mol, XLogP of 6.26, 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] 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 110169704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).