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

C9H12F3N3O — CID 115491628

IUPACN-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCCCCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)3-1-2-4-13-8(16)7-5-14-15-6-7/h5-6H,1-4H2,(H,13,16)(H,14,15)
InChIKeyMQJYKUKTVJJILF-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.87
Rot. Bonds5

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

N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide (PubChem CID 115491628) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide
PubChem CID115491628
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC NameN-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide
SMILESO=C(NCCCCC(F)(F)F)c1cn[nH]c1
InChIInChI=1S/C9H12F3N3O/c10-9(11,12)3-1-2-4-13-8(16)7-5-14-15-6-7/h5-6H,1-4H2,(H,13,16)(H,14,15)
InChIKeyMQJYKUKTVJJILF-UHFFFAOYSA-N
XLogP1.87
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.87
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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Related Compounds

N-(6-aminohexyl)-1H-pyrazole-4-carboxamide
CID 107843778
N-(6-chlorohexyl)-1H-pyrazole-4-carboxamide
CID 107846522
N-hex-5-ynyl-1H-pyrazole-4-carboxamide
CID 103757880
N-(3-methylsulfonylpropyl)-1H-pyrazole-4-carboxamide
CID 61037227
5,6-dichloro-N-(5,5,5-trifluoropentyl)pyridine-3-carboxamide
CID 115491613
2-amino-N-(5,5,5-trifluoropentyl)pyridine-4-carboxamide
CID 115522139
ethyl 4-(1H-pyrazole-4-carbonylamino)butanoate
CID 60788161
6-(methylamino)-N-(5,5,5-trifluoropentyl)pyridine-3-carboxamide
CID 115522150
N-[3-(2-methylpropoxy)propyl]-1H-pyrazole-4-carboxamide
CID 43582844
N-(5-chloro-4-methylpentyl)-1H-pyrazole-4-carboxamide
CID 106156781
N-[2-(dimethylcarbamoylamino)ethyl]-1H-pyrazole-4-carboxamide
CID 83115021
4-hydrazinyl-N-(4,4,4-trifluorobutyl)benzamide
CID 115522193

Frequently Asked Questions

What is the IUPAC name of N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide (CID 115491628) is N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide is O=C(NCCCCC(F)(F)F)c1cn[nH]c1.
What is the InChIKey of N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide?
The InChIKey is MQJYKUKTVJJILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c10-9(11,12)3-1-2-4-13-8(16)7-5-14-15-6-7/h5-6H,1-4H2,(H,13,16)(H,14,15).
What are the key properties of N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide?
N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide has a molecular weight of 235.21 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,5-trifluoropentyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 115491628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).