4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole

C13H14FN3O2 — CID 80749088

IUPAC4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole
SMILESCCc1c(C)nn(-c2cc(F)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C13H14FN3O2/c1-4-13-8(2)15-16(9(13)3)11-5-10(14)6-12(7-11)17(18)19/h5-7H,4H2,1-3H3
InChIKeyDTPLQNSJBPNLGY-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.10
Rot. Bonds3

About 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole

4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole (PubChem CID 80749088) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole.

Molecular Properties

Compound Name4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole
PubChem CID80749088
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole
SMILESCCc1c(C)nn(-c2cc(F)cc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C13H14FN3O2/c1-4-13-8(2)15-16(9(13)3)11-5-10(14)6-12(7-11)17(18)19/h5-7H,4H2,1-3H3
InChIKeyDTPLQNSJBPNLGY-UHFFFAOYSA-N
XLogP3.10
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.10
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

3-(4-ethyl-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857177
1-(3-fluoro-5-nitrophenyl)-3,5-dimethyl-1,2,4-triazole
CID 80749179
1-(3-fluoro-5-nitrophenyl)-5-methylpyrazol-3-amine
CID 107335746
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-methyl-5-nitroaniline
CID 80857201
(4-nitrophenyl)methyl 4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzoate
CID 50888368
1-(3-fluoro-5-nitrophenyl)imidazole
CID 80748579
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 61238841
1-(3-fluoro-5-nitrophenyl)pyrrolidine
CID 22636164
1-(4-chlorophenyl)-4-ethyl-3,5-dimethylpyrazole
CID 50888250
4-(4-ethyl-3,5-dimethylpyrazol-1-yl)-3,5-difluorobenzonitrile
CID 81283123

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole?
The IUPAC name of 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole (CID 80749088) is 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole.
What is the SMILES notation for 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole?
The canonical SMILES for 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole is CCc1c(C)nn(-c2cc(F)cc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole?
The InChIKey is DTPLQNSJBPNLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-4-13-8(2)15-16(9(13)3)11-5-10(14)6-12(7-11)17(18)19/h5-7H,4H2,1-3H3.
What are the key properties of 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole?
4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole has a molecular weight of 263.27 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-fluoro-5-nitrophenyl)-3,5-dimethylpyrazole is sourced from PubChem (CID 80749088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).