2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone

C26H35FN2O — CID 58330446

IUPAC2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone
SMILESCCCCCN1N=C(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1c1ccccc1F
InChIInChI=1S/C26H35FN2O/c1-2-3-6-9-29-24(21-7-4-5-8-22(21)27)13-23(28-29)25(30)17-26-14-18-10-19(15-26)12-20(11-18)16-26/h4-5,7-8,18-20,24H,2-3,6,9-17H2,1H3
InChIKeyHWVAOWQEKITYLP-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.29
Rot. Bonds8

About 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone

2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone (PubChem CID 58330446) has the molecular formula C26H35FN2O and a molecular weight of 410.58 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone
PubChem CID58330446
Molecular FormulaC26H35FN2O
Molecular Weight410.58 g/mol
Exact Mass410.27
IUPAC Name2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone
SMILESCCCCCN1N=C(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1c1ccccc1F
InChIInChI=1S/C26H35FN2O/c1-2-3-6-9-29-24(21-7-4-5-8-22(21)27)13-23(28-29)25(30)17-26-14-18-10-19(15-26)12-20(11-18)16-26/h4-5,7-8,18-20,24H,2-3,6,9-17H2,1H3
InChIKeyHWVAOWQEKITYLP-UHFFFAOYSA-N
XLogP6.29
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone (CID 58330446) is 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone is CCCCCN1N=C(C(=O)CC23CC4CC(CC(C4)C2)C3)CC1c1ccccc1F.
What is the InChIKey of 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone?
The InChIKey is HWVAOWQEKITYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O/c1-2-3-6-9-29-24(21-7-4-5-8-22(21)27)13-23(28-29)25(30)17-26-14-18-10-19(15-26)12-20(11-18)16-26/h4-5,7-8,18-20,24H,2-3,6,9-17H2,1H3.
What are the key properties of 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone?
2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone has a molecular weight of 410.58 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[3-(2-fluorophenyl)-2-pentyl-3,4-dihydropyrazol-5-yl]ethanone is sourced from PubChem (CID 58330446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).