1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole

C15H13ClFN3O3 — CID 57219616

IUPAC1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole
SMILESCC#CCOc1cc(-n2nc(C)c([N+](=O)[O-])c2C)c(F)cc1Cl
InChIInChI=1S/C15H13ClFN3O3/c1-4-5-6-23-14-8-13(12(17)7-11(14)16)19-10(3)15(20(21)22)9(2)18-19/h7-8H,6H2,1-3H3
InChIKeyOHZJUEIMKVOOKJ-UHFFFAOYSA-N
MW337.74 g/mol
LogP3.59
Rot. Bonds4

About 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole

1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole (PubChem CID 57219616) has the molecular formula C15H13ClFN3O3 and a molecular weight of 337.74 g/mol. Its IUPAC name is 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole
PubChem CID57219616
Molecular FormulaC15H13ClFN3O3
Molecular Weight337.74 g/mol
Exact Mass337.06
IUPAC Name1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole
SMILESCC#CCOc1cc(-n2nc(C)c([N+](=O)[O-])c2C)c(F)cc1Cl
InChIInChI=1S/C15H13ClFN3O3/c1-4-5-6-23-14-8-13(12(17)7-11(14)16)19-10(3)15(20(21)22)9(2)18-19/h7-8H,6H2,1-3H3
InChIKeyOHZJUEIMKVOOKJ-UHFFFAOYSA-N
XLogP3.59
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.74
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-Chloro-2-fluoro-5-(2-propyn-1-yloxy)phenyl]-3,5-dimethyl-4-nitro-1h-pyrazole
CID 184612
1H-Pyrazole, 4-chloro-1-(4-chloro-2-fluoro-5-(2-propynyloxy)phenyl)-3,5-dimethyl-
CID 184616
4-Chloro-1-(2,4-dichloro-5-prop-2-ynoxyphenyl)-3,5-dimethylpyrazole
CID 184618
1-(2-Fluoro-4-chloro-5-isopropyloxyphenyl)-3,4,5-trimethylpyrazole
CID 13798234
1-(2-Fluoro-4-chloro-5-isopropoxyphenyl)-3,5-dimethyl-4-nitropyrazole
CID 13921185
1H-Pyrazole, 4-chloro-1-(4-chloro-2-fluoro-5-(2-propynyloxy)phenyl)-3,5-diethyl-
CID 184619
1-(4-Chloro-2-fluoro-5-methoxyphenyl)-3,4,5-trimethylpyrazole
CID 13798262
1-[5-[(E)-but-2-enoxy]-4-chloro-2-fluorophenyl]-3,4,5-trimethylpyrazole
CID 76334298
1-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-3,5-dimethylpyrazole
CID 13798249
1-(2-Fluoro-4-chloro-5-allyloxyphenyl)-3,4,5-trimethylpyrazole
CID 13798273
1-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3,4,5-trimethylpyrazole
CID 13798275
1-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3,4,5-triethylpyrazole
CID 13798303

Frequently Asked Questions

What is the IUPAC name of 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole?
The IUPAC name of 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole (CID 57219616) is 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole.
What is the SMILES notation for 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole?
The canonical SMILES for 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole is CC#CCOc1cc(-n2nc(C)c([N+](=O)[O-])c2C)c(F)cc1Cl.
What is the InChIKey of 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole?
The InChIKey is OHZJUEIMKVOOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O3/c1-4-5-6-23-14-8-13(12(17)7-11(14)16)19-10(3)15(20(21)22)9(2)18-19/h7-8H,6H2,1-3H3.
What are the key properties of 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole?
1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole has a molecular weight of 337.74 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-but-2-ynoxy-4-chloro-2-fluorophenyl)-3,5-dimethyl-4-nitropyrazole is sourced from PubChem (CID 57219616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).