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

C19H25F4N3O — CID 69161005

IUPAC1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCn1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H25F4N3O/c1-2-3-4-26-16(19(21,22)23)14(10-24-26)17(27)25-15-12-5-11-6-13(15)9-18(20,7-11)8-12/h10-13,15H,2-9H2,1H3,(H,25,27)
InChIKeyDSSFMKITDYOFFH-UHFFFAOYSA-N
MW387.42 g/mol
LogP4.35
Rot. Bonds5

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

1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 69161005) has the molecular formula C19H25F4N3O and a molecular weight of 387.42 g/mol. Its IUPAC name is 1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID69161005
Molecular FormulaC19H25F4N3O
Molecular Weight387.42 g/mol
Exact Mass387.19
IUPAC Name1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCCCn1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1C(F)(F)F
InChIInChI=1S/C19H25F4N3O/c1-2-3-4-26-16(19(21,22)23)14(10-24-26)17(27)25-15-12-5-11-6-13(15)9-18(20,7-11)8-12/h10-13,15H,2-9H2,1H3,(H,25,27)
InChIKeyDSSFMKITDYOFFH-UHFFFAOYSA-N
XLogP4.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 69161005) is 1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CCCCn1ncc(C(=O)NC2C3CC4CC2CC(F)(C4)C3)c1C(F)(F)F.
What is the InChIKey of 1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is DSSFMKITDYOFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4N3O/c1-2-3-4-26-16(19(21,22)23)14(10-24-26)17(27)25-15-12-5-11-6-13(15)9-18(20,7-11)8-12/h10-13,15H,2-9H2,1H3,(H,25,27).
What are the key properties of 1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(5-fluoro-2-adamantyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 69161005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).