tert-butyl formate;5-phenoxy-1H-pyrazole

C14H18N2O3 — CID 174556121

IUPACtert-butyl formate;5-phenoxy-1H-pyrazole
SMILESCC(C)(C)OC=O.c1ccc(Oc2ccn[nH]2)cc1
InChIInChI=1S/C9H8N2O.C5H10O2/c1-2-4-8(5-3-1)12-9-6-7-10-11-9;1-5(2,3)7-4-6/h1-7H,(H,10,11);4H,1-3H3
InChIKeyCEZAJHOUQXRLTE-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl formate;5-phenoxy-1H-pyrazole

tert-butyl formate;5-phenoxy-1H-pyrazole (PubChem CID 174556121) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is tert-butyl formate;5-phenoxy-1H-pyrazole.

Molecular Properties

Compound Nametert-butyl formate;5-phenoxy-1H-pyrazole
PubChem CID174556121
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nametert-butyl formate;5-phenoxy-1H-pyrazole
SMILESCC(C)(C)OC=O.c1ccc(Oc2ccn[nH]2)cc1
InChIInChI=1S/C9H8N2O.C5H10O2/c1-2-4-8(5-3-1)12-9-6-7-10-11-9;1-5(2,3)7-4-6/h1-7H,(H,10,11);4H,1-3H3
InChIKeyCEZAJHOUQXRLTE-UHFFFAOYSA-N
XLogP3.16
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;5-phenoxy-1H-pyrazole?
The IUPAC name of tert-butyl formate;5-phenoxy-1H-pyrazole (CID 174556121) is tert-butyl formate;5-phenoxy-1H-pyrazole.
What is the SMILES notation for tert-butyl formate;5-phenoxy-1H-pyrazole?
The canonical SMILES for tert-butyl formate;5-phenoxy-1H-pyrazole is CC(C)(C)OC=O.c1ccc(Oc2ccn[nH]2)cc1.
What is the InChIKey of tert-butyl formate;5-phenoxy-1H-pyrazole?
The InChIKey is CEZAJHOUQXRLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O.C5H10O2/c1-2-4-8(5-3-1)12-9-6-7-10-11-9;1-5(2,3)7-4-6/h1-7H,(H,10,11);4H,1-3H3.
What are the key properties of tert-butyl formate;5-phenoxy-1H-pyrazole?
tert-butyl formate;5-phenoxy-1H-pyrazole has a molecular weight of 262.31 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;5-phenoxy-1H-pyrazole is sourced from PubChem (CID 174556121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).