4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid

C14H14FN3O5 — CID 175402094

IUPAC4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid
SMILESCC(C)(C)c1cn(C(=O)O)nc1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H14FN3O5/c1-14(2,3)9-7-17(13(19)20)16-12(9)23-8-4-5-11(18(21)22)10(15)6-8/h4-7H,1-3H3,(H,19,20)
InChIKeyGYLTUOIXPSNHHP-UHFFFAOYSA-N
MW323.28 g/mol
LogP3.55
Rot. Bonds3

About 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid

4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid (PubChem CID 175402094) has the molecular formula C14H14FN3O5 and a molecular weight of 323.28 g/mol. Its IUPAC name is 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid
PubChem CID175402094
Molecular FormulaC14H14FN3O5
Molecular Weight323.28 g/mol
Exact Mass323.09
IUPAC Name4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid
SMILESCC(C)(C)c1cn(C(=O)O)nc1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H14FN3O5/c1-14(2,3)9-7-17(13(19)20)16-12(9)23-8-4-5-11(18(21)22)10(15)6-8/h4-7H,1-3H3,(H,19,20)
InChIKeyGYLTUOIXPSNHHP-UHFFFAOYSA-N
XLogP3.55
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.28
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid (CID 175402094) is 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid is CC(C)(C)c1cn(C(=O)O)nc1Oc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid?
The InChIKey is GYLTUOIXPSNHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O5/c1-14(2,3)9-7-17(13(19)20)16-12(9)23-8-4-5-11(18(21)22)10(15)6-8/h4-7H,1-3H3,(H,19,20).
What are the key properties of 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid?
4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid has a molecular weight of 323.28 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-(3-fluoro-4-nitrophenoxy)pyrazole-1-carboxylic acid is sourced from PubChem (CID 175402094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).