3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide

C11H16F3N3O — CID 115492113

IUPAC3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O/c1-7-9(8(2)17-16-7)10(18)15-6-4-3-5-11(12,13)14/h3-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYUAQOUUQHMUMSI-UHFFFAOYSA-N
MW263.26 g/mol
LogP2.49
Rot. Bonds5

About 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide

3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide (PubChem CID 115492113) has the molecular formula C11H16F3N3O and a molecular weight of 263.26 g/mol. Its IUPAC name is 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide
PubChem CID115492113
Molecular FormulaC11H16F3N3O
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Name3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide
SMILESCc1n[nH]c(C)c1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O/c1-7-9(8(2)17-16-7)10(18)15-6-4-3-5-11(12,13)14/h3-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyYUAQOUUQHMUMSI-UHFFFAOYSA-N
XLogP2.49
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide (CID 115492113) is 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide is Cc1n[nH]c(C)c1C(=O)NCCCCC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide?
The InChIKey is YUAQOUUQHMUMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O/c1-7-9(8(2)17-16-7)10(18)15-6-4-3-5-11(12,13)14/h3-6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide?
3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide has a molecular weight of 263.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 115492113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).