tert-butyl 3-propylpyrazole-1-carboxylate

C11H18N2O2 — CID 58268145

IUPACtert-butyl 3-propylpyrazole-1-carboxylate
SMILESCCCc1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H18N2O2/c1-5-6-9-7-8-13(12-9)10(14)15-11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyMZEBNVSYWCPUJB-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 3-propylpyrazole-1-carboxylate

tert-butyl 3-propylpyrazole-1-carboxylate (PubChem CID 58268145) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl 3-propylpyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-propylpyrazole-1-carboxylate
PubChem CID58268145
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl 3-propylpyrazole-1-carboxylate
SMILESCCCc1ccn(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C11H18N2O2/c1-5-6-9-7-8-13(12-9)10(14)15-11(2,3)4/h7-8H,5-6H2,1-4H3
InChIKeyMZEBNVSYWCPUJB-UHFFFAOYSA-N
XLogP2.62
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propylpyrazole-1-carboxylate?
The IUPAC name of tert-butyl 3-propylpyrazole-1-carboxylate (CID 58268145) is tert-butyl 3-propylpyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-propylpyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-propylpyrazole-1-carboxylate is CCCc1ccn(C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 3-propylpyrazole-1-carboxylate?
The InChIKey is MZEBNVSYWCPUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-6-9-7-8-13(12-9)10(14)15-11(2,3)4/h7-8H,5-6H2,1-4H3.
What are the key properties of tert-butyl 3-propylpyrazole-1-carboxylate?
tert-butyl 3-propylpyrazole-1-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propylpyrazole-1-carboxylate is sourced from PubChem (CID 58268145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).