[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate

C22H24ClN3O3 — CID 91809238

IUPAC[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1c(C)cccc1COc1ccc(-c2nn(C)c(Cl)c2C)cc1C
InChIInChI=1S/C22H24ClN3O3/c1-13-7-6-8-17(20(13)29-22(27)24-4)12-28-18-10-9-16(11-14(18)2)19-15(3)21(23)26(5)25-19/h6-11H,12H2,1-5H3,(H,24,27)
InChIKeySACWOTXKDKNZTP-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.96
Rot. Bonds5

About [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate

[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate (PubChem CID 91809238) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate
PubChem CID91809238
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate
SMILESCNC(=O)Oc1c(C)cccc1COc1ccc(-c2nn(C)c(Cl)c2C)cc1C
InChIInChI=1S/C22H24ClN3O3/c1-13-7-6-8-17(20(13)29-22(27)24-4)12-28-18-10-9-16(11-14(18)2)19-15(3)21(23)26(5)25-19/h6-11H,12H2,1-5H3,(H,24,27)
InChIKeySACWOTXKDKNZTP-UHFFFAOYSA-N
XLogP4.96
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate?
The IUPAC name of [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate (CID 91809238) is [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate.
What is the SMILES notation for [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate?
The canonical SMILES for [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate is CNC(=O)Oc1c(C)cccc1COc1ccc(-c2nn(C)c(Cl)c2C)cc1C.
What is the InChIKey of [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate?
The InChIKey is SACWOTXKDKNZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-13-7-6-8-17(20(13)29-22(27)24-4)12-28-18-10-9-16(11-14(18)2)19-15(3)21(23)26(5)25-19/h6-11H,12H2,1-5H3,(H,24,27).
What are the key properties of [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate?
[2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate has a molecular weight of 413.91 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(5-chloro-1,4-dimethylpyrazol-3-yl)-2-methylphenoxy]methyl]-6-methylphenyl] N-methylcarbamate is sourced from PubChem (CID 91809238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).