1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine

C22H25N3O2 — CID 26405864

IUPAC1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine
SMILESCN(Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1)C[C@H]1COCCO1
InChIInChI=1S/C22H25N3O2/c1-25(15-21-16-26-11-12-27-21)14-20-13-23-24-22(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,21H,11-12,14-16H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyQPAOOSGTWWDETL-NRFANRHFSA-N
MW363.46 g/mol
LogP3.59
Rot. Bonds6

About 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine

1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine (PubChem CID 26405864) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine.

Molecular Properties

Compound Name1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine
PubChem CID26405864
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine
SMILESCN(Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1)C[C@H]1COCCO1
InChIInChI=1S/C22H25N3O2/c1-25(15-21-16-26-11-12-27-21)14-20-13-23-24-22(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,21H,11-12,14-16H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyQPAOOSGTWWDETL-NRFANRHFSA-N
XLogP3.59
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine?
The IUPAC name of 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine (CID 26405864) is 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine.
What is the SMILES notation for 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine?
The canonical SMILES for 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine is CN(Cc1cn[nH]c1-c1ccc(-c2ccccc2)cc1)C[C@H]1COCCO1.
What is the InChIKey of 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine?
The InChIKey is QPAOOSGTWWDETL-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-25(15-21-16-26-11-12-27-21)14-20-13-23-24-22(20)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-10,13,21H,11-12,14-16H2,1H3,(H,23,24)/t21-/m0/s1.
What are the key properties of 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine?
1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine has a molecular weight of 363.46 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,4-dioxan-2-yl]-N-methyl-N-[[5-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl]methanamine is sourced from PubChem (CID 26405864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).