N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine

C27H31N3O3 — CID 42193153

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine
SMILESc1ccc(Cn2cc(CN(CC3CC3)C[C@@H]3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C27H31N3O3/c1-2-5-20(6-3-1)15-30-17-23(16-29(14-21-8-9-21)18-24-7-4-12-31-24)27(28-30)22-10-11-25-26(13-22)33-19-32-25/h1-3,5-6,10-11,13,17,21,24H,4,7-9,12,14-16,18-19H2/t24-/m0/s1
InChIKeyAMAROVSOZYBAKP-DEOSSOPVSA-N
MW445.56 g/mol
LogP4.72
Rot. Bonds9

About N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine

N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine (PubChem CID 42193153) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine
PubChem CID42193153
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine
SMILESc1ccc(Cn2cc(CN(CC3CC3)C[C@@H]3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C27H31N3O3/c1-2-5-20(6-3-1)15-30-17-23(16-29(14-21-8-9-21)18-24-7-4-12-31-24)27(28-30)22-10-11-25-26(13-22)33-19-32-25/h1-3,5-6,10-11,13,17,21,24H,4,7-9,12,14-16,18-19H2/t24-/m0/s1
InChIKeyAMAROVSOZYBAKP-DEOSSOPVSA-N
XLogP4.72
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.72
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-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-ethylethanamine
CID 70775023
(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine
CID 25385660
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 45202728
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
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-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 45175342
1-cyclopropyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-(oxolan-2-ylmethyl)methanamine
CID 46986198
4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one
CID 26316556
N-[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 51923541
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-[[1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazol-4-yl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 42892462

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine (CID 42193153) is N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine is c1ccc(Cn2cc(CN(CC3CC3)C[C@@H]3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine?
The InChIKey is AMAROVSOZYBAKP-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-2-5-20(6-3-1)15-30-17-23(16-29(14-21-8-9-21)18-24-7-4-12-31-24)27(28-30)22-10-11-25-26(13-22)33-19-32-25/h1-3,5-6,10-11,13,17,21,24H,4,7-9,12,14-16,18-19H2/t24-/m0/s1.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine has a molecular weight of 445.56 g/mol, XLogP of 4.72, 9 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-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine is sourced from PubChem (CID 42193153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).