1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

C18H20F3N3O2 — CID 70311950

IUPAC1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCC(C)(Cc1ccc([N+](=O)[O-])cc1)n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C18H20F3N3O2/c1-17(2,11-12-7-9-13(10-8-12)24(25)26)23-15-6-4-3-5-14(15)16(22-23)18(19,20)21/h7-10H,3-6,11H2,1-2H3
InChIKeyCNTYLLFUWNKFMQ-UHFFFAOYSA-N
MW367.37 g/mol
LogP4.67
Rot. Bonds4

About 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 70311950) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
PubChem CID70311950
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCC(C)(Cc1ccc([N+](=O)[O-])cc1)n1nc(C(F)(F)F)c2c1CCCC2
InChIInChI=1S/C18H20F3N3O2/c1-17(2,11-12-7-9-13(10-8-12)24(25)26)23-15-6-4-3-5-14(15)16(22-23)18(19,20)21/h7-10H,3-6,11H2,1-2H3
InChIKeyCNTYLLFUWNKFMQ-UHFFFAOYSA-N
XLogP4.67
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (CID 70311950) is 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is CC(C)(Cc1ccc([N+](=O)[O-])cc1)n1nc(C(F)(F)F)c2c1CCCC2.
What is the InChIKey of 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is CNTYLLFUWNKFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-17(2,11-12-7-9-13(10-8-12)24(25)26)23-15-6-4-3-5-14(15)16(22-23)18(19,20)21/h7-10H,3-6,11H2,1-2H3.
What are the key properties of 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 367.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-(4-nitrophenyl)propan-2-yl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 70311950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).