5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide

C16H28FN3O2 — CID 162664184

IUPAC5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(CCCCF)n1
InChIInChI=1S/C16H28FN3O2/c1-15(2,3)13-10-12(14(22)18-16(4,5)11-21)19-20(13)9-7-6-8-17/h10,21H,6-9,11H2,1-5H3,(H,18,22)
InChIKeyHNBJFIVJTNRPQI-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.43
Rot. Bonds7

About 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide

5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide (PubChem CID 162664184) has the molecular formula C16H28FN3O2 and a molecular weight of 313.42 g/mol. Its IUPAC name is 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
PubChem CID162664184
Molecular FormulaC16H28FN3O2
Molecular Weight313.42 g/mol
Exact Mass313.22
IUPAC Name5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(CCCCF)n1
InChIInChI=1S/C16H28FN3O2/c1-15(2,3)13-10-12(14(22)18-16(4,5)11-21)19-20(13)9-7-6-8-17/h10,21H,6-9,11H2,1-5H3,(H,18,22)
InChIKeyHNBJFIVJTNRPQI-UHFFFAOYSA-N
XLogP2.43
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

LmCPB-IN-1
CID 145974244
N,3-ditert-butyl-1-pentylpyrazole-5-carboxamide
CID 141747275
5-tert-butyl-1-(5-fluoropentyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162643461
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162660749
5-tert-butyl-1-(4-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide
CID 162663645
5-tert-butyl-4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162664490
N-(1-hydroxy-2-methylpropan-2-yl)-1-pentyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 162664964
5-(2,2-dimethylpropyl)-N-(1-hydroxy-2-methylpropan-2-yl)-1-pentylpyrazole-3-carboxamide
CID 162665317
3-tert-butyl-N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-methylpyrazole-5-carboxamide
CID 162665461
methyl (2R)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoate
CID 162667765
N,5-ditert-butyl-1-pentylpyrazole-3-carboxamide
CID 162668036
methyl (2S)-2-[(5-tert-butyl-1-pentylpyrazole-3-carbonyl)amino]-3-methylbutanoate
CID 162668127

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide (CID 162664184) is 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide is CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(CCCCF)n1.
What is the InChIKey of 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide?
The InChIKey is HNBJFIVJTNRPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28FN3O2/c1-15(2,3)13-10-12(14(22)18-16(4,5)11-21)19-20(13)9-7-6-8-17/h10,21H,6-9,11H2,1-5H3,(H,18,22).
What are the key properties of 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide?
5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide has a molecular weight of 313.42 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(4-fluorobutyl)-N-(1-hydroxy-2-methylpropan-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 162664184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).