2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide

C19H14F3N5O4 — CID 142670924

IUPAC2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)c1cc(OC(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H14F3N5O4/c1-18(9-23,10-26-16-5-2-12(27(29)30)6-11(16)8-25-26)15-7-13(31-19(20,21)22)3-4-14(15)17(24)28/h2-8H,10H2,1H3,(H2,24,28)
InChIKeyOWEGJTOYTNCNSO-UHFFFAOYSA-N
MW433.35 g/mol
LogP3.42
Rot. Bonds6

About 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide

2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 142670924) has the molecular formula C19H14F3N5O4 and a molecular weight of 433.35 g/mol. Its IUPAC name is 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID142670924
Molecular FormulaC19H14F3N5O4
Molecular Weight433.35 g/mol
Exact Mass433.10
IUPAC Name2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)c1cc(OC(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C19H14F3N5O4/c1-18(9-23,10-26-16-5-2-12(27(29)30)6-11(16)8-25-26)15-7-13(31-19(20,21)22)3-4-14(15)17(24)28/h2-8H,10H2,1H3,(H2,24,28)
InChIKeyOWEGJTOYTNCNSO-UHFFFAOYSA-N
XLogP3.42
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
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 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide (CID 142670924) is 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide is CC(C#N)(Cn1ncc2cc([N+](=O)[O-])ccc21)c1cc(OC(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is OWEGJTOYTNCNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N5O4/c1-18(9-23,10-26-16-5-2-12(27(29)30)6-11(16)8-25-26)15-7-13(31-19(20,21)22)3-4-14(15)17(24)28/h2-8H,10H2,1H3,(H2,24,28).
What are the key properties of 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide?
2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 433.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-1-(5-nitroindazol-1-yl)propan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 142670924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).