1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine

C19H24N6O — CID 154761300

IUPAC1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine
SMILESCn1cc([C@H]2OCC[C@@H]2CNCc2ccccc2Cn2cncn2)cn1
InChIInChI=1S/C19H24N6O/c1-24-11-18(10-22-24)19-16(6-7-26-19)9-20-8-15-4-2-3-5-17(15)12-25-14-21-13-23-25/h2-5,10-11,13-14,16,19-20H,6-9,12H2,1H3/t16-,19+/m1/s1
InChIKeyBERYOGKTSUBLQI-APWZRJJASA-N
MW352.44 g/mol
LogP1.93
Rot. Bonds7

About 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine

1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine (PubChem CID 154761300) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine
PubChem CID154761300
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine
SMILESCn1cc([C@H]2OCC[C@@H]2CNCc2ccccc2Cn2cncn2)cn1
InChIInChI=1S/C19H24N6O/c1-24-11-18(10-22-24)19-16(6-7-26-19)9-20-8-15-4-2-3-5-17(15)12-25-14-21-13-23-25/h2-5,10-11,13-14,16,19-20H,6-9,12H2,1H3/t16-,19+/m1/s1
InChIKeyBERYOGKTSUBLQI-APWZRJJASA-N
XLogP1.93
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009873
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009867
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009872
N-[(3-methylimidazol-4-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 154761416
1-cyclopropyl-N-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]methanamine
CID 97217161
1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075466
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97060263
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]methanamine
CID 97075757
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075465
N-[(1-ethylpyrazol-4-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929279
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929306
1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 97006937

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine (CID 154761300) is 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine is Cn1cc([C@H]2OCC[C@@H]2CNCc2ccccc2Cn2cncn2)cn1.
What is the InChIKey of 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine?
The InChIKey is BERYOGKTSUBLQI-APWZRJJASA-N. The full InChI is InChI=1S/C19H24N6O/c1-24-11-18(10-22-24)19-16(6-7-26-19)9-20-8-15-4-2-3-5-17(15)12-25-14-21-13-23-25/h2-5,10-11,13-14,16,19-20H,6-9,12H2,1H3/t16-,19+/m1/s1.
What are the key properties of 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine?
1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine has a molecular weight of 352.44 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 154761300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).