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

C21H22ClN3O3 — CID 129040521

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1COc1ccc(-c2nn(C)c(Cl)c2C)cc1C
InChIInChI=1S/C21H22ClN3O3/c1-13-11-15(19-14(2)20(22)25(3)24-19)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)
InChIKeyRWMIVFGTXZYSFG-UHFFFAOYSA-N
MW399.88 g/mol
LogP5.11
Rot. Bonds5

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

Methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate (PubChem CID 129040521) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate.

Molecular Properties

Compound NameMethyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate
PubChem CID129040521
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Namemethyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1COc1ccc(-c2nn(C)c(Cl)c2C)cc1C
InChIInChI=1S/C21H22ClN3O3/c1-13-11-15(19-14(2)20(22)25(3)24-19)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)
InChIKeyRWMIVFGTXZYSFG-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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Frequently Asked Questions

What is the IUPAC name of Methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate?
The IUPAC name of Methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate (CID 129040521) is methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate.
What is the SMILES notation for Methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate?
The canonical SMILES for Methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate is COC(=O)Nc1ccccc1COc1ccc(-c2nn(C)c(Cl)c2C)cc1C.
What is the InChIKey of Methyl N-[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate?
The InChIKey is RWMIVFGTXZYSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13-11-15(19-14(2)20(22)25(3)24-19)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-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate?
Methyl N-[2-[[4-(5-chloro-1,4-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-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]phenyl]carbamate is sourced from PubChem (CID 129040521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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