1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one

C18H23F3N4O — CID 58267475

IUPAC1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one
SMILESCn1ccc(CC(=O)CCCCn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C18H23F3N4O/c1-24-11-9-13(22-24)12-14(26)6-4-5-10-25-16-8-3-2-7-15(16)17(23-25)18(19,20)21/h9,11H,2-8,10,12H2,1H3
InChIKeyDUXRCDUTOAFCJX-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.50
Rot. Bonds7

About 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one

1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one (PubChem CID 58267475) has the molecular formula C18H23F3N4O and a molecular weight of 368.40 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one
PubChem CID58267475
Molecular FormulaC18H23F3N4O
Molecular Weight368.40 g/mol
Exact Mass368.18
IUPAC Name1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one
SMILESCn1ccc(CC(=O)CCCCn2nc(C(F)(F)F)c3c2CCCC3)n1
InChIInChI=1S/C18H23F3N4O/c1-24-11-9-13(22-24)12-14(26)6-4-5-10-25-16-8-3-2-7-15(16)17(23-25)18(19,20)21/h9,11H,2-8,10,12H2,1H3
InChIKeyDUXRCDUTOAFCJX-UHFFFAOYSA-N
XLogP3.50
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one?
The IUPAC name of 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one (CID 58267475) is 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one is Cn1ccc(CC(=O)CCCCn2nc(C(F)(F)F)c3c2CCCC3)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one?
The InChIKey is DUXRCDUTOAFCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O/c1-24-11-9-13(22-24)12-14(26)6-4-5-10-25-16-8-3-2-7-15(16)17(23-25)18(19,20)21/h9,11H,2-8,10,12H2,1H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one?
1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one has a molecular weight of 368.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)-6-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]hexan-2-one is sourced from PubChem (CID 58267475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).