N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

C19H25N3O — CID 51497024

IUPACN-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESC=Cn1ncc(CN(Cc2ccccc2)C[C@@H]2CCCO2)c1C
InChIInChI=1S/C19H25N3O/c1-3-22-16(2)18(12-20-22)14-21(15-19-10-7-11-23-19)13-17-8-5-4-6-9-17/h3-6,8-9,12,19H,1,7,10-11,13-15H2,2H3/t19-/m0/s1
InChIKeyJWQPQGWTVLYFQU-IBGZPJMESA-N
MW311.43 g/mol
LogP3.47
Rot. Bonds7

About N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 51497024) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID51497024
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC NameN-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESC=Cn1ncc(CN(Cc2ccccc2)C[C@@H]2CCCO2)c1C
InChIInChI=1S/C19H25N3O/c1-3-22-16(2)18(12-20-22)14-21(15-19-10-7-11-23-19)13-17-8-5-4-6-9-17/h3-6,8-9,12,19H,1,7,10-11,13-15H2,2H3/t19-/m0/s1
InChIKeyJWQPQGWTVLYFQU-IBGZPJMESA-N
XLogP3.47
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672093
N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-[(4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818718
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 16677331
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497250
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818620
N'-benzyl-N'-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61014418
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818389
6-[[benzyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]pyridin-2-amine
CID 99800051
N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672090
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962826
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine
CID 120751377

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 51497024) is N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is C=Cn1ncc(CN(Cc2ccccc2)C[C@@H]2CCCO2)c1C.
What is the InChIKey of N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is JWQPQGWTVLYFQU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H25N3O/c1-3-22-16(2)18(12-20-22)14-21(15-19-10-7-11-23-19)13-17-8-5-4-6-9-17/h3-6,8-9,12,19H,1,7,10-11,13-15H2,2H3/t19-/m0/s1.
What are the key properties of N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 311.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1-ethenyl-5-methylpyrazol-4-yl)methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 51497024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).