tert-butyl pyrazole-1-carboxylate

C8H12N2O2 — CID 14499414

IUPACtert-butyl pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccn1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-6-4-5-9-10/h4-6H,1-3H3
InChIKeyBSJFXAFLSWDUPK-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.67
Rot. Bonds

About tert-butyl pyrazole-1-carboxylate

tert-butyl pyrazole-1-carboxylate (PubChem CID 14499414) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is tert-butyl pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl pyrazole-1-carboxylate
PubChem CID14499414
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nametert-butyl pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccn1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-6-4-5-9-10/h4-6H,1-3H3
InChIKeyBSJFXAFLSWDUPK-UHFFFAOYSA-N
XLogP1.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrazole-1-carboxylate?
The IUPAC name of tert-butyl pyrazole-1-carboxylate (CID 14499414) is tert-butyl pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cccn1.
What is the InChIKey of tert-butyl pyrazole-1-carboxylate?
The InChIKey is BSJFXAFLSWDUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-6-4-5-9-10/h4-6H,1-3H3.
What are the key properties of tert-butyl pyrazole-1-carboxylate?
tert-butyl pyrazole-1-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrazole-1-carboxylate is sourced from PubChem (CID 14499414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).