[5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid

C21H23N3O2 — CID 154983074

IUPAC[5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid
SMILESCc1ccc(-c2ccn(-c3ccc(C)c(CN(C)C(=O)O)c3)n2)c(C)c1
InChIInChI=1S/C21H23N3O2/c1-14-5-8-19(16(3)11-14)20-9-10-24(22-20)18-7-6-15(2)17(12-18)13-23(4)21(25)26/h5-12H,13H2,1-4H3,(H,25,26)
InChIKeyUBTSILMNFHVEDC-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.57
Rot. Bonds4

About [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid

[5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid (PubChem CID 154983074) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid
PubChem CID154983074
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name[5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid
SMILESCc1ccc(-c2ccn(-c3ccc(C)c(CN(C)C(=O)O)c3)n2)c(C)c1
InChIInChI=1S/C21H23N3O2/c1-14-5-8-19(16(3)11-14)20-9-10-24(22-20)18-7-6-15(2)17(12-18)13-23(4)21(25)26/h5-12H,13H2,1-4H3,(H,25,26)
InChIKeyUBTSILMNFHVEDC-UHFFFAOYSA-N
XLogP4.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid?
The IUPAC name of [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid (CID 154983074) is [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid?
The canonical SMILES for [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid is Cc1ccc(-c2ccn(-c3ccc(C)c(CN(C)C(=O)O)c3)n2)c(C)c1.
What is the InChIKey of [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid?
The InChIKey is UBTSILMNFHVEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-14-5-8-19(16(3)11-14)20-9-10-24(22-20)18-7-6-15(2)17(12-18)13-23(4)21(25)26/h5-12H,13H2,1-4H3,(H,25,26).
What are the key properties of [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid?
[5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid has a molecular weight of 349.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(2,4-dimethylphenyl)pyrazol-1-yl]-2-methylphenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 154983074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).