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

C22H23N3O3 — CID 45175342

IUPACN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESc1ccc(-n2cc(CNCC3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H23N3O3/c1-2-5-18(6-3-1)25-14-17(12-23-13-19-7-4-10-26-19)22(24-25)16-8-9-20-21(11-16)28-15-27-20/h1-3,5-6,8-9,11,14,19,23H,4,7,10,12-13,15H2
InChIKeyGSVXUZQBQMKSIR-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.54
Rot. Bonds6

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

N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 45175342) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID45175342
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC NameN-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESc1ccc(-n2cc(CNCC3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H23N3O3/c1-2-5-18(6-3-1)25-14-17(12-23-13-19-7-4-10-26-19)22(24-25)16-8-9-20-21(11-16)28-15-27-20/h1-3,5-6,8-9,11,14,19,23H,4,7,10,12-13,15H2
InChIKeyGSVXUZQBQMKSIR-UHFFFAOYSA-N
XLogP3.54
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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]-N-methyl-1-(oxan-2-yl)methanamine
CID 45202728
N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 119108573
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-methylsulfanylethanamine
CID 42214502
N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 41041101
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)ethanamine
CID 25382523
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 42556965
1-(4-cyclopropylmorpholin-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 119124621
1-[(2R)-1,4-dioxan-2-yl]-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]methanamine
CID 95152409
N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 26393626
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 54579774
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-1-[(2S)-4-methylmorpholin-2-yl]methanamine
CID 124542980

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (CID 45175342) is N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is c1ccc(-n2cc(CNCC3CCCO3)c(-c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is GSVXUZQBQMKSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-2-5-18(6-3-1)25-14-17(12-23-13-19-7-4-10-26-19)22(24-25)16-8-9-20-21(11-16)28-15-27-20/h1-3,5-6,8-9,11,14,19,23H,4,7,10,12-13,15H2.
What are the key properties of N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 377.44 g/mol, XLogP of 3.54, 6 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-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 45175342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).