N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide

C12H12F3N3O — CID 79039225

IUPACN-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccc2cn[nH]c2c1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)4-1-5-16-11(19)8-2-3-9-7-17-18-10(9)6-8/h2-3,6-7H,1,4-5H2,(H,16,19)(H,17,18)
InChIKeyYDZGMIIESNYXSE-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.64
Rot. Bonds4

About N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide

N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide (PubChem CID 79039225) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide
PubChem CID79039225
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC NameN-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide
SMILESO=C(NCCCC(F)(F)F)c1ccc2cn[nH]c2c1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)4-1-5-16-11(19)8-2-3-9-7-17-18-10(9)6-8/h2-3,6-7H,1,4-5H2,(H,16,19)(H,17,18)
InChIKeyYDZGMIIESNYXSE-UHFFFAOYSA-N
XLogP2.64
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.64
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-(3,3,3-trifluoropropyl)-1H-indazole-6-carboxamide
CID 63227826
methyl 6-(1H-indazole-6-carbonylamino)hexanoate
CID 43423425
N-(3-aminobutyl)-1H-indazole-6-carboxamide
CID 63253437
N-(2-thiophen-2-ylethyl)-1H-indazole-6-carboxamide
CID 60714994
N-(2-piperidin-4-yloxyethyl)-1H-indazole-6-carboxamide
CID 63871270
N-(2-methoxy-2-methylpropyl)-1H-indazole-6-carboxamide
CID 115665391
N-(2-methyl-2-methylsulfanylpropyl)-1H-indazole-6-carboxamide
CID 113246168
2-hydroxy-3-(1H-indazole-6-carbonylamino)propanoic acid
CID 66166001
N-[2-ethyl-2-(hydroxymethyl)butyl]-1H-indazole-6-carboxamide
CID 106251304
N-[(2,5-difluorophenyl)methyl]-1H-indazole-6-carboxamide
CID 63379684
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-1H-indazole-6-carboxamide
CID 114693720
2-oxo-N-(4,4,4-trifluorobutyl)-1H-pyridine-4-carboxamide
CID 103766068

Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide?
The IUPAC name of N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide (CID 79039225) is N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide is O=C(NCCCC(F)(F)F)c1ccc2cn[nH]c2c1.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide?
The InChIKey is YDZGMIIESNYXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)4-1-5-16-11(19)8-2-3-9-7-17-18-10(9)6-8/h2-3,6-7H,1,4-5H2,(H,16,19)(H,17,18).
What are the key properties of N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide?
N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide has a molecular weight of 271.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-1H-indazole-6-carboxamide is sourced from PubChem (CID 79039225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).