N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H30F3N3O3 — CID 58972823

IUPACN-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)OCCn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C21H30F3N3O3/c1-19(2,3)30-5-4-27-17(21(22,23)24)15(11-25-27)18(28)26-16-13-6-12-7-14(16)10-20(29,8-12)9-13/h11-14,16,29H,4-10H2,1-3H3,(H,26,28)
InChIKeyYFIMYZAPWDXEPN-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.39
Rot. Bonds5

About N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 58972823) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID58972823
Molecular FormulaC21H30F3N3O3
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC NameN-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(C)OCCn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C21H30F3N3O3/c1-19(2,3)30-5-4-27-17(21(22,23)24)15(11-25-27)18(28)26-16-13-6-12-7-14(16)10-20(29,8-12)9-13/h11-14,16,29H,4-10H2,1-3H3,(H,26,28)
InChIKeyYFIMYZAPWDXEPN-UHFFFAOYSA-N
XLogP3.39
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 58972823) is N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)(C)OCCn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YFIMYZAPWDXEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O3/c1-19(2,3)30-5-4-27-17(21(22,23)24)15(11-25-27)18(28)26-16-13-6-12-7-14(16)10-20(29,8-12)9-13/h11-14,16,29H,4-10H2,1-3H3,(H,26,28).
What are the key properties of N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 58972823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).