[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone

C15H14F3N3O4 — CID 2869487

IUPAC[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)14(23)11-6-1-2-7-12(11)19-20(14)13(22)9-4-3-5-10(8-9)21(24)25/h3-5,8,11,23H,1-2,6-7H2
InChIKeyJMNAMCJDPQGZKJ-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.85
Rot. Bonds2

About [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone

[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone (PubChem CID 2869487) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
PubChem CID2869487
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1)N1N=C2CCCCC2C1(O)C(F)(F)F
InChIInChI=1S/C15H14F3N3O4/c16-15(17,18)14(23)11-6-1-2-7-12(11)19-20(14)13(22)9-4-3-5-10(8-9)21(24)25/h3-5,8,11,23H,1-2,6-7H2
InChIKeyJMNAMCJDPQGZKJ-UHFFFAOYSA-N
XLogP2.85
TPSA96.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone (CID 2869487) is [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1)N1N=C2CCCCC2C1(O)C(F)(F)F.
What is the InChIKey of [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone?
The InChIKey is JMNAMCJDPQGZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c16-15(17,18)14(23)11-6-1-2-7-12(11)19-20(14)13(22)9-4-3-5-10(8-9)21(24)25/h3-5,8,11,23H,1-2,6-7H2.
What are the key properties of [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone?
[3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone has a molecular weight of 357.29 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 2869487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).