N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine

C21H22N4O3 — CID 119108573

IUPACN-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCC2CCCO2)cc1
InChIInChI=1S/C21H22N4O3/c26-25(27)19-10-8-16(9-11-19)21-17(13-22-14-20-7-4-12-28-20)15-24(23-21)18-5-2-1-3-6-18/h1-3,5-6,8-11,15,20,22H,4,7,12-14H2
InChIKeyLFFJYAMXYMDQOL-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.72
Rot. Bonds7

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

N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 119108573) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
PubChem CID119108573
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
SMILESO=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCC2CCCO2)cc1
InChIInChI=1S/C21H22N4O3/c26-25(27)19-10-8-16(9-11-19)21-17(13-22-14-20-7-4-12-28-20)15-24(23-21)18-5-2-1-3-6-18/h1-3,5-6,8-11,15,20,22H,4,7,12-14H2
InChIKeyLFFJYAMXYMDQOL-UHFFFAOYSA-N
XLogP3.72
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine
CID 45175342
N-[[3-(2-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 41041101
4-(fluoromethyl)-3-(4-nitrophenyl)-1-phenylpyrazole
CID 122229636
2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]-1-phenylethanol
CID 112796140
1-(4-cyclopropylmorpholin-2-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]methanamine
CID 119124621
2-[2-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylamino]ethoxy]ethanol
CID 119108720
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-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 42556965
1-(3-hydroxypiperidin-1-yl)-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]ethanone
CID 78824612
N-[[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 26393626
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24610180
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 54579774

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine (CID 119108573) is N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2CNCC2CCCO2)cc1.
What is the InChIKey of N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is LFFJYAMXYMDQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-25(27)19-10-8-16(9-11-19)21-17(13-22-14-20-7-4-12-28-20)15-24(23-21)18-5-2-1-3-6-18/h1-3,5-6,8-11,15,20,22H,4,7,12-14H2.
What are the key properties of N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine?
N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 378.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 119108573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).