methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate

C21H22ClN3O3 — CID 129040523

IUPACmethyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1COc1ccc(-c2nn(C)c(C)c2Cl)cc1C
InChIInChI=1S/C21H22ClN3O3/c1-13-11-15(20-19(22)14(2)25(3)24-20)9-10-18(13)28-12-16-7-5-6-8-17(16)23-21(26)27-4/h5-11H,12H2,1-4H3,(H,23,26)
InChIKeySUMOGADETWAWGY-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.11
Rot. Bonds5

About methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate

methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate (PubChem CID 129040523) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate
PubChem CID129040523
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Namemethyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1COc1ccc(-c2nn(C)c(C)c2Cl)cc1C
InChIInChI=1S/C21H22ClN3O3/c1-13-11-15(20-19(22)14(2)25(3)24-20)9-10-18(13)28-12-16-7-5-6-8-17(16)23-21(26)27-4/h5-11H,12H2,1-4H3,(H,23,26)
InChIKeySUMOGADETWAWGY-UHFFFAOYSA-N
XLogP5.11
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate
CID 129040521
[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate
CID 91809238
methyl N-[2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038342
5-chloro-3-[4-[(3-ethyl-2-nitrophenyl)methoxy]-3-methylphenyl]-1,4-dimethylpyrazole
CID 129040541
2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylaniline
CID 122626576
1,3-diamino-1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]urea
CID 144820635
methyl N-[5-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 129039275
1-[2-[[4-(6-chloro-2-pyridinyl)-2-methylphenoxy]methyl]phenyl]-4-methyltetrazol-5-one
CID 121367349
methyl N-[2-[(2,4-dimethylphenoxy)methyl]-4-propan-2-ylphenyl]carbamate
CID 129039211
methyl N-[3-bromo-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[3-chloro-2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-fluorophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-iodophenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]-3-methylphenyl]carbamate;methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]carbamate
CID 158986536
1-[3-ethyl-2-[[2-methyl-4-(1,4,5-trimethylpyrazol-3-yl)phenoxy]methyl]phenyl]-1-methylhydrazine
CID 129109901
4-[[2-[[4-(5-carbamoyl-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174778996

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate (CID 129040523) is methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate is COC(=O)Nc1ccccc1COc1ccc(-c2nn(C)c(C)c2Cl)cc1C.
What is the InChIKey of methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate?
The InChIKey is SUMOGADETWAWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13-11-15(20-19(22)14(2)25(3)24-20)9-10-18(13)28-12-16-7-5-6-8-17(16)23-21(26)27-4/h5-11H,12H2,1-4H3,(H,23,26).
What are the key properties of methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate?
methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate has a molecular weight of 399.88 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[[4-(4-chloro-1,5-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate is sourced from PubChem (CID 129040523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).