ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate

C18H24N2O2 — CID 162420898

IUPACethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(C)cc1
InChIInChI=1S/C18H24N2O2/c1-6-22-17(21)15-11-16(18(3,4)5)19-20(15)12-14-9-7-13(2)8-10-14/h7-11H,6,12H2,1-5H3
InChIKeyUPLSDGQCFJMFIT-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.71
Rot. Bonds4

About ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate

ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate (PubChem CID 162420898) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate
PubChem CID162420898
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Nameethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(C)cc1
InChIInChI=1S/C18H24N2O2/c1-6-22-17(21)15-11-16(18(3,4)5)19-20(15)12-14-9-7-13(2)8-10-14/h7-11H,6,12H2,1-5H3
InChIKeyUPLSDGQCFJMFIT-UHFFFAOYSA-N
XLogP3.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(4-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylate
CID 162420904
(4-methylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 3634131
ethyl 3-tert-butyl-1-(cyclopropylmethyl)pyrazole-5-carboxylate
CID 59588876
ethyl 3-tert-butyl-1-(2,2-difluoroethyl)pyrazole-5-carboxylate
CID 130229665
ethyl 5-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872786
3-tert-butyl-1-[(3-methylphenyl)methyl]pyrazole-5-carbonyl chloride
CID 2735675
(4-chloro-3,5-dimethylphenyl) 1-benzyl-3-tert-butylpyrazole-5-carboxylate
CID 2744524
ethyl 3-tert-butyl-1-(4-diethylphosphorylphenyl)pyrazole-5-carboxylate
CID 90002278
ethyl 1-[(3,4-dichlorophenyl)methyl]-3-nitropyrazole-5-carboxylate
CID 2988319
ethyl 5-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]pyrazole-3-carboxylate
CID 91872783
1-benzyl-3-tert-butylpyrazole-5-carboxylic acid;4-tert-butylaniline
CID 70178904
ethyl 2-methyl-1-[(4-methylphenyl)methyl]diazete-3-carboxylate
CID 170746116

Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate (CID 162420898) is ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(C)cc1.
What is the InChIKey of ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate?
The InChIKey is UPLSDGQCFJMFIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-6-22-17(21)15-11-16(18(3,4)5)19-20(15)12-14-9-7-13(2)8-10-14/h7-11H,6,12H2,1-5H3.
What are the key properties of ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate?
ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-1-[(4-methylphenyl)methyl]pyrazole-5-carboxylate is sourced from PubChem (CID 162420898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).