(3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine

C17H23N3O — CID 164630430

IUPAC(3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine
SMILESCC1(C)OCC[C@@H]1NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C17H23N3O/c1-17(2)16(8-11-21-17)18-12-14-4-6-15(7-5-14)13-20-10-3-9-19-20/h3-7,9-10,16,18H,8,11-13H2,1-2H3/t16-/m0/s1
InChIKeyAUFLLQRSLMZCMH-INIZCTEOSA-N
MW285.39 g/mol
LogP2.59
Rot. Bonds5

About (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine

(3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine (PubChem CID 164630430) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine
PubChem CID164630430
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name(3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine
SMILESCC1(C)OCC[C@@H]1NCc1ccc(Cn2cccn2)cc1
InChIInChI=1S/C17H23N3O/c1-17(2)16(8-11-21-17)18-12-14-4-6-15(7-5-14)13-20-10-3-9-19-20/h3-7,9-10,16,18H,8,11-13H2,1-2H3/t16-/m0/s1
InChIKeyAUFLLQRSLMZCMH-INIZCTEOSA-N
XLogP2.59
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluorobenzyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl](tetrahydrofuran-2-ylmethyl)amine
CID 46998990
1-(oxan-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]methanamine
CID 72104704
N-[(1-methylpyrazol-4-yl)methyl]-2-(oxolan-3-yl)-1-phenylethanamine
CID 75388154
1-Benzyl-5-[[1-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrrolidin-3-ol
CID 75471481
N-[(1-ethenylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-1-phenylmethanamine
CID 121534893
(4S)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-7-oxa-1-azaspiro[3.4]octane-1-carboxamide
CID 164630392
[3-Fluoro-5-[1-(oxolan-3-yl)pyrazol-4-yl]phenyl]methanamine
CID 170765583
Sdccgsbi-0114605.P001
CID 45225828
(3R)-1-benzyl-3-(methoxymethyl)-5,5-dimethyl-3-(pyrazol-1-ylmethyl)piperazine
CID 162404086
N-[(3-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 25913036
N-[(3-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 25913039
N-[(4-fluorophenyl)methyl]-1-(2-methoxyethyl)pyrazol-4-amine
CID 43728933

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine?
The IUPAC name of (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine (CID 164630430) is (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine.
What is the SMILES notation for (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine?
The canonical SMILES for (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine is CC1(C)OCC[C@@H]1NCc1ccc(Cn2cccn2)cc1.
What is the InChIKey of (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine?
The InChIKey is AUFLLQRSLMZCMH-INIZCTEOSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(2)16(8-11-21-17)18-12-14-4-6-15(7-5-14)13-20-10-3-9-19-20/h3-7,9-10,16,18H,8,11-13H2,1-2H3/t16-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine?
(3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine has a molecular weight of 285.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]oxolan-3-amine is sourced from PubChem (CID 164630430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).