tert-butyl 3-ethynylpyrazole-1-carboxylate

C10H12N2O2 — CID 150227758

IUPACtert-butyl 3-ethynylpyrazole-1-carboxylate
SMILESC#Cc1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H12N2O2/c1-5-8-6-7-12(11-8)9(13)14-10(2,3)4/h1,6-7H,2-4H3
InChIKeyFUVCKYCJVNEWSO-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.65
Rot. Bonds

About tert-butyl 3-ethynylpyrazole-1-carboxylate

tert-butyl 3-ethynylpyrazole-1-carboxylate (PubChem CID 150227758) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is tert-butyl 3-ethynylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethynylpyrazole-1-carboxylate
PubChem CID150227758
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Nametert-butyl 3-ethynylpyrazole-1-carboxylate
SMILESC#Cc1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C10H12N2O2/c1-5-8-6-7-12(11-8)9(13)14-10(2,3)4/h1,6-7H,2-4H3
InChIKeyFUVCKYCJVNEWSO-UHFFFAOYSA-N
XLogP1.65
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethynylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-ethynylpyrazole-1-carboxylate (CID 150227758) is tert-butyl 3-ethynylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethynylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethynylpyrazole-1-carboxylate is C#Cc1ccn(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-ethynylpyrazole-1-carboxylate?
The InChIKey is FUVCKYCJVNEWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-5-8-6-7-12(11-8)9(13)14-10(2,3)4/h1,6-7H,2-4H3.
What are the key properties of tert-butyl 3-ethynylpyrazole-1-carboxylate?
tert-butyl 3-ethynylpyrazole-1-carboxylate has a molecular weight of 192.22 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethynylpyrazole-1-carboxylate is sourced from PubChem (CID 150227758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).