1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine

C20H22N4O2 — CID 95152409

IUPAC1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
SMILESc1ccc(-n2cc(CNC[C@@H]3COCCO3)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C20H22N4O2/c1-2-4-18(5-3-1)24-14-17(12-22-13-19-15-25-10-11-26-19)20(23-24)16-6-8-21-9-7-16/h1-9,14,19,22H,10-13,15H2/t19-/m1/s1
InChIKeyXTMAQZPFPKXCLC-LJQANCHMSA-N
MW350.42 g/mol
LogP2.44
Rot. Bonds6

About 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine

1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine (PubChem CID 95152409) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
PubChem CID95152409
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
SMILESc1ccc(-n2cc(CNC[C@@H]3COCCO3)c(-c3ccncc3)n2)cc1
InChIInChI=1S/C20H22N4O2/c1-2-4-18(5-3-1)24-14-17(12-22-13-19-15-25-10-11-26-19)20(23-24)16-6-8-21-9-7-16/h1-9,14,19,22H,10-13,15H2/t19-/m1/s1
InChIKeyXTMAQZPFPKXCLC-LJQANCHMSA-N
XLogP2.44
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 45218162
1-(4-cyclopropylmorpholin-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 119124621
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-1-(1-propylpiperidin-4-yl)methanamine
CID 119122665
N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 119108573
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanamine
CID 119125462
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 45175342
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine
CID 26322474
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(1-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
CID 47610678
N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 41041101
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 49013807
1-(1,4-dioxan-2-yl)-N-[(6-phenyltetrazolo[1,5-a]pyridin-8-yl)methyl]methanamine
CID 110242580
(1,3-diphenylpyrazol-4-yl)methyl 1,4-dioxane-2-carboxylate
CID 71896521

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine (CID 95152409) is 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine is c1ccc(-n2cc(CNC[C@@H]3COCCO3)c(-c3ccncc3)n2)cc1.
What is the InChIKey of 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine?
The InChIKey is XTMAQZPFPKXCLC-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-2-4-18(5-3-1)24-14-17(12-22-13-19-15-25-10-11-26-19)20(23-24)16-6-8-21-9-7-16/h1-9,14,19,22H,10-13,15H2/t19-/m1/s1.
What are the key properties of 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine?
1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine has a molecular weight of 350.42 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 95152409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).