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

C24H27N3O3 — CID 45202728

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)CC1CCCCO1
InChIInChI=1S/C24H27N3O3/c1-26(16-21-9-5-6-12-28-21)14-19-15-27(20-7-3-2-4-8-20)25-24(19)18-10-11-22-23(13-18)30-17-29-22/h2-4,7-8,10-11,13,15,21H,5-6,9,12,14,16-17H2,1H3
InChIKeyRKYODAQITQCKCD-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.27
Rot. Bonds6

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

N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine (PubChem CID 45202728) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
PubChem CID45202728
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)CC1CCCCO1
InChIInChI=1S/C24H27N3O3/c1-26(16-21-9-5-6-12-28-21)14-19-15-27(20-7-3-2-4-8-20)25-24(19)18-10-11-22-23(13-18)30-17-29-22/h2-4,7-8,10-11,13,15,21H,5-6,9,12,14,16-17H2,1H3
InChIKeyRKYODAQITQCKCD-UHFFFAOYSA-N
XLogP4.27
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 26329573
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 54579774
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 45175342
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine
CID 85479712
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 42193153
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 9140790
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502
1-(1,3-diphenylpyrazol-4-yl)-N-methyl-N-[[5-methylsulfanyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]methyl]methanamine
CID 25293661
N-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 45169943
2-[[methyl(oxan-2-ylmethyl)amino]methyl]aniline
CID 43591938
N-[[(3S)-1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]piperidin-3-yl]methyl]acetamide
CID 25281255

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine (CID 45202728) is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine is CN(Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)CC1CCCCO1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine?
The InChIKey is RKYODAQITQCKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-26(16-21-9-5-6-12-28-21)14-19-15-27(20-7-3-2-4-8-20)25-24(19)18-10-11-22-23(13-18)30-17-29-22/h2-4,7-8,10-11,13,15,21H,5-6,9,12,14,16-17H2,1H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine has a molecular weight of 405.50 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine is sourced from PubChem (CID 45202728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).