N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine

C22H25N5O2 — CID 85479712

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)CC1CCNN1
InChIInChI=1S/C22H25N5O2/c1-26(14-18-9-10-23-24-18)12-17-13-27(19-5-3-2-4-6-19)25-22(17)16-7-8-20-21(11-16)29-15-28-20/h2-8,11,13,18,23-24H,9-10,12,14-15H2,1H3
InChIKeyMKAGQCMDRCURDX-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.57
Rot. Bonds6

About N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine

N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine (PubChem CID 85479712) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine
PubChem CID85479712
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)CC1CCNN1
InChIInChI=1S/C22H25N5O2/c1-26(14-18-9-10-23-24-18)12-17-13-27(19-5-3-2-4-6-19)25-22(17)16-7-8-20-21(11-16)29-15-28-20/h2-8,11,13,18,23-24H,9-10,12,14-15H2,1H3
InChIKeyMKAGQCMDRCURDX-UHFFFAOYSA-N
XLogP2.57
TPSA63.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 45202728
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]ethanamine
CID 26331039
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 54579774
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]-1-(oxolan-2-yl)methanamine
CID 45175342
N-[[3-(1,3-benzodioxol-5-yl)-1-benzylpyrazol-4-yl]methyl]-N-methyl-1-[(2S)-oxan-2-yl]methanamine
CID 26329573
1-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-4-pyridin-4-ylpiperazine
CID 56713644
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 25382523
3-(1,3-benzodioxol-5-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19513258
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-(1-phenylethyl)propanamide
CID 50768256
3-[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]-N-butan-2-ylpropanamide
CID 50768344

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine (CID 85479712) is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine is CN(Cc1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCO2)CC1CCNN1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine?
The InChIKey is MKAGQCMDRCURDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-26(14-18-9-10-23-24-18)12-17-13-27(19-5-3-2-4-6-19)25-22(17)16-7-8-20-21(11-16)29-15-28-20/h2-8,11,13,18,23-24H,9-10,12,14-15H2,1H3.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-1-pyrazolidin-3-ylmethanamine has a molecular weight of 391.48 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 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-pyrazolidin-3-ylmethanamine is sourced from PubChem (CID 85479712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).