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

C21H28F3N3O3 — CID 58972834

IUPACN-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnn(C2CCC(O)CC2)c1C(F)(F)F
InChIInChI=1S/C21H28F3N3O3/c22-21(23,24)18-16(10-25-27(18)14-1-3-15(28)4-2-14)19(29)26-17-12-5-11-6-13(17)9-20(30,7-11)8-12/h10-15,17,28,30H,1-9H2,(H,26,29)
InChIKeyYWQYQWLFDDZIJX-UHFFFAOYSA-N
MW427.47 g/mol
LogP3.05
Rot. Bonds3

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

N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 58972834) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID58972834
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC NameN-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnn(C2CCC(O)CC2)c1C(F)(F)F
InChIInChI=1S/C21H28F3N3O3/c22-21(23,24)18-16(10-25-27(18)14-1-3-15(28)4-2-14)19(29)26-17-12-5-11-6-13(17)9-20(30,7-11)8-12/h10-15,17,28,30H,1-9H2,(H,26,29)
InChIKeyYWQYQWLFDDZIJX-UHFFFAOYSA-N
XLogP3.05
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 58972834) is N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnn(C2CCC(O)CC2)c1C(F)(F)F.
What is the InChIKey of N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is YWQYQWLFDDZIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3/c22-21(23,24)18-16(10-25-27(18)14-1-3-15(28)4-2-14)19(29)26-17-12-5-11-6-13(17)9-20(30,7-11)8-12/h10-15,17,28,30H,1-9H2,(H,26,29).
What are the key properties of N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-(5-hydroxy-2-adamantyl)-1-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 3.05, 3 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-(4-hydroxycyclohexyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 58972834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).