methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate

C10H16N2O2 — CID 71308030

IUPACmethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C10H16N2O2/c1-10(2,3)8-6-7(9(13)14-5)12(4)11-8/h6H,1-5H3
InChIKeyBUXTWCPDRMXDQH-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.50
Rot. Bonds1

About methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate

methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate (PubChem CID 71308030) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
PubChem CID71308030
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Namemethyl 3-tert-butyl-1-methylpyrazole-5-carboxylate
SMILESCOC(=O)c1cc(C(C)(C)C)nn1C
InChIInChI=1S/C10H16N2O2/c1-10(2,3)8-6-7(9(13)14-5)12(4)11-8/h6H,1-5H3
InChIKeyBUXTWCPDRMXDQH-UHFFFAOYSA-N
XLogP1.50
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate (CID 71308030) is methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate is COC(=O)c1cc(C(C)(C)C)nn1C.
What is the InChIKey of methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
The InChIKey is BUXTWCPDRMXDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,3)8-6-7(9(13)14-5)12(4)11-8/h6H,1-5H3.
What are the key properties of methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate?
methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 71308030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).