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

C19H26F3N3O2 — CID 69158773

IUPAC1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H26F3N3O2/c1-2-3-4-25-16(19(20,21)22)14(10-23-25)17(26)24-15-12-5-11-6-13(15)9-18(27,7-11)8-12/h10-13,15,27H,2-9H2,1H3,(H,24,26)
InChIKeyGBIVZJSOAOYHMK-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.37
Rot. Bonds5

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

1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 69158773) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID69158773
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H26F3N3O2/c1-2-3-4-25-16(19(20,21)22)14(10-23-25)17(26)24-15-12-5-11-6-13(15)9-18(27,7-11)8-12/h10-13,15,27H,2-9H2,1H3,(H,24,26)
InChIKeyGBIVZJSOAOYHMK-UHFFFAOYSA-N
XLogP3.37
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 69158773) is 1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCCCn1ncc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)c1C(F)(F)F.
What is the InChIKey of 1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is GBIVZJSOAOYHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c1-2-3-4-25-16(19(20,21)22)14(10-23-25)17(26)24-15-12-5-11-6-13(15)9-18(27,7-11)8-12/h10-13,15,27H,2-9H2,1H3,(H,24,26).
What are the key properties of 1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 385.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(5-hydroxy-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 69158773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).