1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole

C7H9ClFN3O2 — CID 153449623

IUPAC1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole
SMILESCC(C)(C)n1nc(Cl)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H9ClFN3O2/c1-7(2,3)11-6(9)4(12(13)14)5(8)10-11/h1-3H3
InChIKeyUOVVFGXLQFQQKM-UHFFFAOYSA-N
MW221.62 g/mol
LogP2.34
Rot. Bonds1

About 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole

1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole (PubChem CID 153449623) has the molecular formula C7H9ClFN3O2 and a molecular weight of 221.62 g/mol. Its IUPAC name is 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole.

Molecular Properties

Compound Name1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole
PubChem CID153449623
Molecular FormulaC7H9ClFN3O2
Molecular Weight221.62 g/mol
Exact Mass221.04
IUPAC Name1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole
SMILESCC(C)(C)n1nc(Cl)c([N+](=O)[O-])c1F
InChIInChI=1S/C7H9ClFN3O2/c1-7(2,3)11-6(9)4(12(13)14)5(8)10-11/h1-3H3
InChIKeyUOVVFGXLQFQQKM-UHFFFAOYSA-N
XLogP2.34
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.62
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-tert-butyl-5-chloro-4-nitro-3-propan-2-ylpyrazole
CID 66022603
1-tert-butyl-3-chloro-4-fluoro-5-methylpyrazole
CID 146379013
1-tert-butyl-3-chloro-4-nitropyrazole
CID 153096400
5-fluoro-1-methyl-4-nitropyrazole-3-carboxylic acid
CID 155982324
5-chloro-1-ethyl-4-nitro-3-(trifluoromethyl)pyrazole
CID 66021181
6-chloro-3-ethyl-8-nitro-[1,2,4]triazolo[4,3-b]pyridazin-7-amine
CID 12913096
1-tert-butyl-5-nitrotetrazole
CID 69032216
1-tert-butyl-5-chloro-3-fluoro-1,2,4-triazole
CID 146378212
7-chloro-5-fluoro-1-methyl-4-nitrobenzotriazole
CID 54454224
1-chloro-2,3,4,5-tetrafluoro-6-nitrobenzene
CID 23234795
1,4-dichloro-2,3,5-trifluoro-6-nitrobenzene
CID 118841547
3,4,6-trifluoro-2-methyl-5-nitroindazole
CID 21407819

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole?
The IUPAC name of 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole (CID 153449623) is 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole.
What is the SMILES notation for 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole?
The canonical SMILES for 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole is CC(C)(C)n1nc(Cl)c([N+](=O)[O-])c1F.
What is the InChIKey of 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole?
The InChIKey is UOVVFGXLQFQQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN3O2/c1-7(2,3)11-6(9)4(12(13)14)5(8)10-11/h1-3H3.
What are the key properties of 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole?
1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole has a molecular weight of 221.62 g/mol, XLogP of 2.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-chloro-5-fluoro-4-nitropyrazole is sourced from PubChem (CID 153449623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).