N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

C26H29N5O2 — CID 28953743

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
SMILESCc1n[nH]c(C)c1CCN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N5O2/c1-18-23(19(2)28-27-18)11-12-30(3)15-22-16-31(14-20-7-5-4-6-8-20)29-26(22)21-9-10-24-25(13-21)33-17-32-24/h4-10,13,16H,11-12,14-15,17H2,1-3H3,(H,27,28)
InChIKeyNFGHVIDBVXFBBE-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.34
Rot. Bonds8

About N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine

N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine (PubChem CID 28953743) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
PubChem CID28953743
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine
SMILESCc1n[nH]c(C)c1CCN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C26H29N5O2/c1-18-23(19(2)28-27-18)11-12-30(3)15-22-16-31(14-20-7-5-4-6-8-20)29-26(22)21-9-10-24-25(13-21)33-17-32-24/h4-10,13,16H,11-12,14-15,17H2,1-3H3,(H,27,28)
InChIKeyNFGHVIDBVXFBBE-UHFFFAOYSA-N
XLogP4.34
TPSA68.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-1-(furan-2-yl)-N-methylmethanamine
CID 42245880
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 26329573
(3S)-N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyloxolan-3-amine
CID 25385660
4-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]piperazin-2-one
CID 26316556
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-1-cyclopropyl-N-[[(2S)-oxolan-2-yl]methyl]methanamine
CID 42193153
2-[3-(1,3-benzodioxol-5-yl)-5-methyl-1H-pyrazol-4-yl]ethanamine
CID 82478929
(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-pyrazolidin-3-ylmethanamine
CID 85479712
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
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
2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl-methylamino]methyl]-3-methylpyrazol-1-yl]ethanol
CID 131938527

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine (CID 28953743) is N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine is Cc1n[nH]c(C)c1CCN(C)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine?
The InChIKey is NFGHVIDBVXFBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-18-23(19(2)28-27-18)11-12-30(3)15-22-16-31(14-20-7-5-4-6-8-20)29-26(22)21-9-10-24-25(13-21)33-17-32-24/h4-10,13,16H,11-12,14-15,17H2,1-3H3,(H,27,28).
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine has a molecular weight of 443.55 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 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]-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methylethanamine is sourced from PubChem (CID 28953743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).