[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate

C25H22ClN3O3 — CID 3594534

IUPAC[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate
SMILESCc1ccc(Oc2c(COC(=O)Nc3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C25H22ClN3O3/c1-17-11-13-21(14-12-17)32-24-22(23(28-29(24)2)18-7-4-3-5-8-18)16-31-25(30)27-20-10-6-9-19(26)15-20/h3-15H,16H2,1-2H3,(H,27,30)
InChIKeyLIZUNBMEFSCHDR-UHFFFAOYSA-N
MW447.92 g/mol
LogP6.59
Rot. Bonds6

About [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate

[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate (PubChem CID 3594534) has the molecular formula C25H22ClN3O3 and a molecular weight of 447.92 g/mol. Its IUPAC name is [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate
PubChem CID3594534
Molecular FormulaC25H22ClN3O3
Molecular Weight447.92 g/mol
Exact Mass447.13
IUPAC Name[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate
SMILESCc1ccc(Oc2c(COC(=O)Nc3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1
InChIInChI=1S/C25H22ClN3O3/c1-17-11-13-21(14-12-17)32-24-22(23(28-29(24)2)18-7-4-3-5-8-18)16-31-25(30)27-20-10-6-9-19(26)15-20/h3-15H,16H2,1-2H3,(H,27,30)
InChIKeyLIZUNBMEFSCHDR-UHFFFAOYSA-N
XLogP6.59
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate?
The IUPAC name of [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate (CID 3594534) is [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate is Cc1ccc(Oc2c(COC(=O)Nc3cccc(Cl)c3)c(-c3ccccc3)nn2C)cc1.
What is the InChIKey of [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate?
The InChIKey is LIZUNBMEFSCHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O3/c1-17-11-13-21(14-12-17)32-24-22(23(28-29(24)2)18-7-4-3-5-8-18)16-31-25(30)27-20-10-6-9-19(26)15-20/h3-15H,16H2,1-2H3,(H,27,30).
What are the key properties of [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate?
[1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate has a molecular weight of 447.92 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-5-(4-methylphenoxy)-3-phenylpyrazol-4-yl]methyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 3594534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).