benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate

C21H23N3O2 — CID 42874075

IUPACbenzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate
SMILESCCc1[nH]nc(-c2ccc(C)cc2C)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23N3O2/c1-4-18-20(22-21(25)26-13-16-8-6-5-7-9-16)19(24-23-18)17-11-10-14(2)12-15(17)3/h5-12H,4,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVXFFQHMLSYTBGJ-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.00
Rot. Bonds5

About benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate

benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate (PubChem CID 42874075) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate
PubChem CID42874075
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namebenzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate
SMILESCCc1[nH]nc(-c2ccc(C)cc2C)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C21H23N3O2/c1-4-18-20(22-21(25)26-13-16-8-6-5-7-9-16)19(24-23-18)17-11-10-14(2)12-15(17)3/h5-12H,4,13H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVXFFQHMLSYTBGJ-UHFFFAOYSA-N
XLogP5.00
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[5-ethyl-3-(4-fluorophenyl)-1H-pyrazol-4-yl]carbamate
CID 42874454
benzyl N-(2-ethyl-5-methylphenyl)carbamate
CID 174585145
benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate
CID 42685853
benzyl N-(2-bromo-5-methylphenyl)carbamate
CID 130581055
benzyl N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]carbamate
CID 78775976
benzyl N-(4-bromo-2-methylphenyl)carbamate
CID 53217034
benzyl N-(3-methyl-4-pyridinyl)carbamate
CID 130580947
[4-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136159
benzyl N-[4-[1-(4-amino-3,5-dimethylphenyl)cyclohexyl]-2,6-dimethylphenyl]carbamate
CID 10813700
benzyl N-(2-formyl-6-methylphenyl)carbamate
CID 123554285
2-trimethylsilylethyl 2,4-dimethyl-6-(phenylmethoxycarbonylamino)benzoate
CID 58304668
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate?
The IUPAC name of benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate (CID 42874075) is benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate is CCc1[nH]nc(-c2ccc(C)cc2C)c1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate?
The InChIKey is VXFFQHMLSYTBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-18-20(22-21(25)26-13-16-8-6-5-7-9-16)19(24-23-18)17-11-10-14(2)12-15(17)3/h5-12H,4,13H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate?
benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate is sourced from PubChem (CID 42874075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).