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

C22H27N3O4 — CID 142152505

IUPACethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
SMILESCC.COC(=O)N(OC)c1ccccc1COc1ccn(C2=CCC=CC=C2)n1
InChIInChI=1S/C20H21N3O4.C2H6/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;1-2/h3-5,7-14H,6,15H2,1-2H3;1-2H3
InChIKeyNKTSJIHZJOAWBW-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.98
Rot. Bonds6

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

ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate (PubChem CID 142152505) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate.

Molecular Properties

Compound Nameethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
PubChem CID142152505
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
SMILESCC.COC(=O)N(OC)c1ccccc1COc1ccn(C2=CCC=CC=C2)n1
InChIInChI=1S/C20H21N3O4.C2H6/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;1-2/h3-5,7-14H,6,15H2,1-2H3;1-2H3
InChIKeyNKTSJIHZJOAWBW-UHFFFAOYSA-N
XLogP4.98
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.98
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

methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate
CID 142152503
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
methyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 10891056
(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
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 ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate?
The IUPAC name of ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate (CID 142152505) is ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate.
What is the SMILES notation for ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate?
The canonical SMILES for ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate is CC.COC(=O)N(OC)c1ccccc1COc1ccn(C2=CCC=CC=C2)n1.
What is the InChIKey of ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate?
The InChIKey is NKTSJIHZJOAWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4.C2H6/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;1-2/h3-5,7-14H,6,15H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate?
ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate has a molecular weight of 397.48 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl N-[2-[(1-cyclohepta-1,4,6-trien-1-ylpyrazol-3-yl)oxymethyl]phenyl]-N-methoxycarbamate is sourced from PubChem (CID 142152505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).