(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine

C23H25N3O3 — CID 25385660

IUPAC(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine
SMILESCN(Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)[C@H]1CCOC1
InChIInChI=1S/C23H25N3O3/c1-25(20-9-10-27-15-20)13-19-14-26(12-17-5-3-2-4-6-17)24-23(19)18-7-8-21-22(11-18)29-16-28-21/h2-8,11,14,20H,9-10,12-13,15-16H2,1H3/t20-/m0/s1
InChIKeyGFIIVVGTPBZRNW-FQEVSTJZSA-N
MW391.47 g/mol
LogP3.55
Rot. Bonds6

About (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine

(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine (PubChem CID 25385660) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine
PubChem CID25385660
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine
SMILESCN(Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)[C@H]1CCOC1
InChIInChI=1S/C23H25N3O3/c1-25(20-9-10-27-15-20)13-19-14-26(12-17-5-3-2-4-6-17)24-23(19)18-7-8-21-22(11-18)29-16-28-21/h2-8,11,14,20H,9-10,12-13,15-16H2,1H3/t20-/m0/s1
InChIKeyGFIIVVGTPBZRNW-FQEVSTJZSA-N
XLogP3.55
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine with MolForge

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
CID 70775023
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 26329573
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-(furan-2-yl)-N-methylmethanamine
CID 42245880
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 42193153
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
CID 28953743
N-[[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine
CID 45241479
4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one
CID 26316556
(3R)-N-benzyl-N-methyloxolan-3-amine
CID 178043856
N-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 42892462
(1R)-2-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methylpyrazol-4-yl]methyl-methylamino]-1-phenylethanol
CID 25377060
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 45202728
1-(1,3-benzodioxol-5-yl)-N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]methanamine
CID 51203393

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine?
The IUPAC name of (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine (CID 25385660) is (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine.
What is the SMILES notation for (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine?
The canonical SMILES for (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine is CN(Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)[C@H]1CCOC1.
What is the InChIKey of (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine?
The InChIKey is GFIIVVGTPBZRNW-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-25(20-9-10-27-15-20)13-19-14-26(12-17-5-3-2-4-6-17)24-23(19)18-7-8-21-22(11-18)29-16-28-21/h2-8,11,14,20H,9-10,12-13,15-16H2,1H3/t20-/m0/s1.
What are the key properties of (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine?
(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine has a molecular weight of 391.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine is sourced from PubChem (CID 25385660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).