methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate

C17H22N2O2 — CID 62874458

IUPACmethyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)n(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C17H22N2O2/c1-11-7-12(2)9-13(8-11)19-15(17(3,4)5)10-14(18-19)16(20)21-6/h7-10H,1-6H3
InChIKeyLFEPBOFYKLAIHE-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.57
Rot. Bonds2

About methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate

methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate (PubChem CID 62874458) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate
PubChem CID62874458
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namemethyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)n(-c2cc(C)cc(C)c2)n1
InChIInChI=1S/C17H22N2O2/c1-11-7-12(2)9-13(8-11)19-15(17(3,4)5)10-14(18-19)16(20)21-6/h7-10H,1-6H3
InChIKeyLFEPBOFYKLAIHE-UHFFFAOYSA-N
XLogP3.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate?
The IUPAC name of methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate (CID 62874458) is methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate is COC(=O)c1cc(C(C)(C)C)n(-c2cc(C)cc(C)c2)n1.
What is the InChIKey of methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate?
The InChIKey is LFEPBOFYKLAIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-11-7-12(2)9-13(8-11)19-15(17(3,4)5)10-14(18-19)16(20)21-6/h7-10H,1-6H3.
What are the key properties of methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate?
methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate has a molecular weight of 286.38 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-1-(3,5-dimethylphenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 62874458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).