methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate

C21H13F3N4O4 — CID 118663934

IUPACmethyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H13F3N4O4/c1-32-20(29)15-7-14(8-16(9-15)28(30)31)12-5-6-13-11-25-27(17(13)10-12)19-4-2-3-18(26-19)21(22,23)24/h2-11H,1H3
InChIKeyDIBLRCDXGPWPLX-UHFFFAOYSA-N
MW442.35 g/mol
LogP4.80
Rot. Bonds4

About methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate

methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate (PubChem CID 118663934) has the molecular formula C21H13F3N4O4 and a molecular weight of 442.35 g/mol. Its IUPAC name is methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
PubChem CID118663934
Molecular FormulaC21H13F3N4O4
Molecular Weight442.35 g/mol
Exact Mass442.09
IUPAC Namemethyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate
SMILESCOC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H13F3N4O4/c1-32-20(29)15-7-14(8-16(9-15)28(30)31)12-5-6-13-11-25-27(17(13)10-12)19-4-2-3-18(26-19)21(22,23)24/h2-11H,1H3
InChIKeyDIBLRCDXGPWPLX-UHFFFAOYSA-N
XLogP4.80
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.80
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 methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
The IUPAC name of methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate (CID 118663934) is methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate is COC(=O)c1cc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
The InChIKey is DIBLRCDXGPWPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N4O4/c1-32-20(29)15-7-14(8-16(9-15)28(30)31)12-5-6-13-11-25-27(17(13)10-12)19-4-2-3-18(26-19)21(22,23)24/h2-11H,1H3.
What are the key properties of methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate?
methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate has a molecular weight of 442.35 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]benzoate is sourced from PubChem (CID 118663934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).