methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate

C19H26N2O2 — CID 121250833

IUPACmethyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)(C)C)cc1Cc1c(C)cc(C)cc1C
InChIInChI=1S/C19H26N2O2/c1-12-8-13(2)16(14(3)9-12)10-15-11-21(19(4,5)6)20-17(15)18(22)23-7/h8-9,11H,10H2,1-7H3
InChIKeyHAQJRISGBNHITH-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.94
Rot. Bonds3

About methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate

methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate (PubChem CID 121250833) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate
PubChem CID121250833
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Namemethyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C(C)(C)C)cc1Cc1c(C)cc(C)cc1C
InChIInChI=1S/C19H26N2O2/c1-12-8-13(2)16(14(3)9-12)10-15-11-21(19(4,5)6)20-17(15)18(22)23-7/h8-9,11H,10H2,1-7H3
InChIKeyHAQJRISGBNHITH-UHFFFAOYSA-N
XLogP3.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate (CID 121250833) is methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate is COC(=O)c1nn(C(C)(C)C)cc1Cc1c(C)cc(C)cc1C.
What is the InChIKey of methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate?
The InChIKey is HAQJRISGBNHITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12-8-13(2)16(14(3)9-12)10-15-11-21(19(4,5)6)20-17(15)18(22)23-7/h8-9,11H,10H2,1-7H3.
What are the key properties of methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate?
methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate has a molecular weight of 314.43 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-tert-butyl-4-[(2,4,6-trimethylphenyl)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 121250833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).