N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine

C23H27N3O2 — CID 45218162

IUPACN-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESCc1ccc(C)c(-n2cc(CNCC3COCCO3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C23H27N3O2/c1-17-8-9-18(2)22(12-17)26-15-20(13-24-14-21-16-27-10-11-28-21)23(25-26)19-6-4-3-5-7-19/h3-9,12,15,21,24H,10-11,13-14,16H2,1-2H3
InChIKeyUTZZOBQVQRSYFO-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.66
Rot. Bonds6

About N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine

N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine (PubChem CID 45218162) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine
PubChem CID45218162
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC NameN-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESCc1ccc(C)c(-n2cc(CNCC3COCCO3)c(-c3ccccc3)n2)c1
InChIInChI=1S/C23H27N3O2/c1-17-8-9-18(2)22(12-17)26-15-20(13-24-14-21-16-27-10-11-28-21)23(25-26)19-6-4-3-5-7-19/h3-9,12,15,21,24H,10-11,13-14,16H2,1-2H3
InChIKeyUTZZOBQVQRSYFO-UHFFFAOYSA-N
XLogP3.66
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
CID 95152409
N-[[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl]-1-[(2S)-1,4-dioxan-2-yl]methanamine
CID 26322474
4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]morpholine
CID 28697636
N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 42401565
1-(1,4-dioxan-2-yl)-N-[(6-phenyltetrazolo[1,5-a]pyridin-8-yl)methyl]methanamine
CID 110242580
2-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl-methylamino]ethanol
CID 42347304
1-(4-cyclopropylmorpholin-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 119124621
2-[4-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperazin-1-yl]pyrimidine
CID 42595844
[(3R)-1-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methanol
CID 26406315
1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
CID 55080860
N-[(1,5-dimethylpyrazol-4-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 79579425
4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 54907352

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine?
The IUPAC name of N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine (CID 45218162) is N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine is Cc1ccc(C)c(-n2cc(CNCC3COCCO3)c(-c3ccccc3)n2)c1.
What is the InChIKey of N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine?
The InChIKey is UTZZOBQVQRSYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-17-8-9-18(2)22(12-17)26-15-20(13-24-14-21-16-27-10-11-28-21)23(25-26)19-6-4-3-5-7-19/h3-9,12,15,21,24H,10-11,13-14,16H2,1-2H3.
What are the key properties of N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine?
N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine has a molecular weight of 377.49 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 45218162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).