N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide

C15H22F3N3O3 — CID 110026221

IUPACN-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
SMILESCN(CC(C)(CO)CO)C(=O)C1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C15H22F3N3O3/c1-14(7-22,8-23)6-21(2)13(24)9-3-4-11-10(5-9)12(20-19-11)15(16,17)18/h9,22-23H,3-8H2,1-2H3,(H,19,20)
InChIKeyPYJNCFASELVWJX-UHFFFAOYSA-N
MW349.35 g/mol
LogP0.98
Rot. Bonds5

About N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide

N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide (PubChem CID 110026221) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
PubChem CID110026221
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC NameN-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
SMILESCN(CC(C)(CO)CO)C(=O)C1CCc2[nH]nc(C(F)(F)F)c2C1
InChIInChI=1S/C15H22F3N3O3/c1-14(7-22,8-23)6-21(2)13(24)9-3-4-11-10(5-9)12(20-19-11)15(16,17)18/h9,22-23H,3-8H2,1-2H3,(H,19,20)
InChIKeyPYJNCFASELVWJX-UHFFFAOYSA-N
XLogP0.98
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
CID 71912356
[(3S)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
CID 97099163
[(3R)-3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-[(5R)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
CID 97099164
N-methoxy-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 102560449
N-(2-hydroxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 109400559
N-(2-hydroxy-3-methoxypropyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 109408095
N-ethyl-N-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 109468101
N-(1-hydroxypentan-3-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 109478727
N-(1-hydroxy-4-methylpentan-3-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 109500177
N-butyl-N-(2-hydroxyethyl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 109616671
N-[4-(hydroxymethyl)cyclohexyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 109618461
N-(4-hydroxy-3-methylbutan-2-yl)-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 109619128

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The IUPAC name of N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide (CID 110026221) is N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The canonical SMILES for N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide is CN(CC(C)(CO)CO)C(=O)C1CCc2[nH]nc(C(F)(F)F)c2C1.
What is the InChIKey of N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
The InChIKey is PYJNCFASELVWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O3/c1-14(7-22,8-23)6-21(2)13(24)9-3-4-11-10(5-9)12(20-19-11)15(16,17)18/h9,22-23H,3-8H2,1-2H3,(H,19,20).
What are the key properties of N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide?
N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-N-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 110026221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).