methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate

C20H21N3O4 — CID 142152503

IUPACmethyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
SMILESCOC(=O)N(OC)c1ccccc1COc1ccn(C2=CCC=CC=C2)n1
InChIInChI=1S/C20H21N3O4/c1-25-20(24)23(26-2)18-12-8-7-9-16(18)15-27-19-13-14-22(21-19)17-10-5-3-4-6-11-17/h3-5,7-14H,6,15H2,1-2H3
InChIKeyCDOTVGKITFWGHN-UHFFFAOYSA-N
MW367.41 g/mol
LogP3.95
Rot. Bonds6

About methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate

methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate (PubChem CID 142152503) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate.

Molecular Properties

Compound Namemethyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
PubChem CID142152503
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Namemethyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
SMILESCOC(=O)N(OC)c1ccccc1COc1ccn(C2=CCC=CC=C2)n1
InChIInChI=1S/C20H21N3O4/c1-25-20(24)23(26-2)18-12-8-7-9-16(18)15-27-19-13-14-22(21-19)17-10-5-3-4-6-11-17/h3-5,7-14H,6,15H2,1-2H3
InChIKeyCDOTVGKITFWGHN-UHFFFAOYSA-N
XLogP3.95
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
CID 142152505
methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 6422843
methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-hydroxycarbamate;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate;methyl(tritio)phosphane
CID 159909178
3,6-dichloro-2-methoxybenzoic acid;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 50915145
1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-1-methoxy-3-methylurea
CID 142124179
tert-butyl 5-[4-[3-[[2-[methoxy(methoxycarbonyl)amino]phenyl]methoxy]pyrazol-1-yl]phenyl]sulfanylpentanoate
CID 53342682
(2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 87250854
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfinyl)pyrazole-3-carbonitrile;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 11274416
methyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 10891056
2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1H-1,2,4-triazole-3-thione;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 11549444
CID 20667532
CID 20667532
2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol;methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CID 130429858

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate?
The IUPAC name of methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate (CID 142152503) is methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate.
What is the SMILES notation for methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate?
The canonical SMILES for methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate is COC(=O)N(OC)c1ccccc1COc1ccn(C2=CCC=CC=C2)n1.
What is the InChIKey of methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate?
The InChIKey is CDOTVGKITFWGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-25-20(24)23(26-2)18-12-8-7-9-16(18)15-27-19-13-14-22(21-19)17-10-5-3-4-6-11-17/h3-5,7-14H,6,15H2,1-2H3.
What are the key properties of methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate?
methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate has a molecular weight of 367.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate is sourced from PubChem (CID 142152503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).