N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C19H26F3N3O3 — CID 58972838

IUPACN-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(CO)n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H26F3N3O3/c1-17(2,9-26)25-15(19(20,21)22)13(8-23-25)16(27)24-14-11-3-10-4-12(14)7-18(28,5-10)6-11/h8,10-12,14,26,28H,3-7,9H2,1-2H3,(H,24,27)
InChIKeyXTLAMHIEJJJMEA-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.30
Rot. Bonds4

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

N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 58972838) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID58972838
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC NameN-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(C)(CO)n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H26F3N3O3/c1-17(2,9-26)25-15(19(20,21)22)13(8-23-25)16(27)24-14-11-3-10-4-12(14)7-18(28,5-10)6-11/h8,10-12,14,26,28H,3-7,9H2,1-2H3,(H,24,27)
InChIKeyXTLAMHIEJJJMEA-UHFFFAOYSA-N
XLogP2.30
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-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-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 58972838) is N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CC(C)(CO)n1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is XTLAMHIEJJJMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-17(2,9-26)25-15(19(20,21)22)13(8-23-25)16(27)24-14-11-3-10-4-12(14)7-18(28,5-10)6-11/h8,10-12,14,26,28H,3-7,9H2,1-2H3,(H,24,27).
What are the key properties of N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 401.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2-adamantyl)-1-(1-hydroxy-2-methylpropan-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 58972838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).