tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate

C12H20N2O2 — CID 165371899

IUPACtert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
SMILESCc1c(C(C)C)cnn1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-8(2)10-7-13-14(9(10)3)11(15)16-12(4,5)6/h7-8H,1-6H3
InChIKeyAFNDZPJTGPALCH-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.10
Rot. Bonds1

About tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate

tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate (PubChem CID 165371899) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
PubChem CID165371899
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nametert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate
SMILESCc1c(C(C)C)cnn1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O2/c1-8(2)10-7-13-14(9(10)3)11(15)16-12(4,5)6/h7-8H,1-6H3
InChIKeyAFNDZPJTGPALCH-UHFFFAOYSA-N
XLogP3.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate (CID 165371899) is tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate is Cc1c(C(C)C)cnn1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate?
The InChIKey is AFNDZPJTGPALCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-8(2)10-7-13-14(9(10)3)11(15)16-12(4,5)6/h7-8H,1-6H3.
What are the key properties of tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate?
tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-propan-2-ylpyrazole-1-carboxylate is sourced from PubChem (CID 165371899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).