N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine

C17H22N4O2 — CID 95584258

IUPACN-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine
SMILESCN1CCC[C@@H]1CNCc1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N4O2/c1-21-6-2-3-14(21)10-18-8-13-9-19-20-17(13)12-4-5-15-16(7-12)23-11-22-15/h4-5,7,9,14,18H,2-3,6,8,10-11H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyMTIWUJIHOHUTSK-CQSZACIVSA-N
MW314.39 g/mol
LogP1.99
Rot. Bonds5

About N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine

N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine (PubChem CID 95584258) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine
PubChem CID95584258
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC NameN-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine
SMILESCN1CCC[C@@H]1CNCc1cn[nH]c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N4O2/c1-21-6-2-3-14(21)10-18-8-13-9-19-20-17(13)12-4-5-15-16(7-12)23-11-22-15/h4-5,7,9,14,18H,2-3,6,8,10-11H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyMTIWUJIHOHUTSK-CQSZACIVSA-N
XLogP1.99
TPSA62.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methylpyrrolidin-2-yl)methanamine
CID 83960579
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(1-cyclopropylpyrrolidin-3-yl)methanamine
CID 56814850
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-4-methylmorpholin-2-yl]methanamine
CID 95977930
1-[2-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]ethyl]imidazolidin-2-one
CID 28734589
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-(2-piperidin-1-yl-4-pyridinyl)methanamine
CID 47052497
1-(1-ethylpyrrolidin-2-yl)-N-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]methanamine
CID 43764814
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 94514892
N-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 78959687
2-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylbenzenesulfonamide
CID 47052337
(2S)-4-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-methyl-2-phenylpiperazine
CID 29258251
1-[[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]methylamino]propan-2-ol
CID 110905460
4-[[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 47052382

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine?
The IUPAC name of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine (CID 95584258) is N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine.
What is the SMILES notation for N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine?
The canonical SMILES for N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine is CN1CCC[C@@H]1CNCc1cn[nH]c1-c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine?
The InChIKey is MTIWUJIHOHUTSK-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-21-6-2-3-14(21)10-18-8-13-9-19-20-17(13)12-4-5-15-16(7-12)23-11-22-15/h4-5,7,9,14,18H,2-3,6,8,10-11H2,1H3,(H,19,20)/t14-/m1/s1.
What are the key properties of N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine?
N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine has a molecular weight of 314.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]methyl]-1-[(2R)-1-methylpyrrolidin-2-yl]methanamine is sourced from PubChem (CID 95584258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).