3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole

C13H14FN3O3 — CID 155636387

IUPAC3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole
SMILESCCCc1cc(-c2c(OC)ccc(F)c2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C13H14FN3O3/c1-3-4-8-7-10(16-15-8)12-11(20-2)6-5-9(14)13(12)17(18)19/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyFFIJNPCPUGJVPY-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.09
Rot. Bonds5

About 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole

3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole (PubChem CID 155636387) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole.

Molecular Properties

Compound Name3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole
PubChem CID155636387
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole
SMILESCCCc1cc(-c2c(OC)ccc(F)c2[N+](=O)[O-])n[nH]1
InChIInChI=1S/C13H14FN3O3/c1-3-4-8-7-10(16-15-8)12-11(20-2)6-5-9(14)13(12)17(18)19/h5-7H,3-4H2,1-2H3,(H,15,16)
InChIKeyFFIJNPCPUGJVPY-UHFFFAOYSA-N
XLogP3.09
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
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

3,5-dimethyl-4-[4-(4-nitrophenoxy)butyl]-1H-pyrazole
CID 2237961
2-[5-(2-nitrophenyl)-1H-pyrazol-3-yl]phenol
CID 3702104
2-(3-(4-Methoxyphenyl)-1H-pyrazol-5-YL)aniline
CID 54852112
(4S)-6-amino-3-methyl-4-(2-nitrophenyl)-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 675925
4-Methoxy-6-[5-(2-nitrophenyl)-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,4-dienone
CID 3126075
5-(4-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazole
CID 24828141
5-(2-methoxyphenyl)-3-(4-nitrophenyl)-1H-pyrazole
CID 46887957
3-(3-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 46887958
4-[5-(2-methoxyphenyl)-1H-pyrazol-3-yl]aniline
CID 46888031
6-Amino-3-methyl-4-(2-nitrophenyl)-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
CID 2837550
3-(4-methoxyphenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 46887959
5-(2-methoxyphenyl)-3-[4-(trifluoromethoxy)phenyl]-1H-pyrazole
CID 155553937

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole?
The IUPAC name of 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole (CID 155636387) is 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole.
What is the SMILES notation for 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole?
The canonical SMILES for 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole is CCCc1cc(-c2c(OC)ccc(F)c2[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole?
The InChIKey is FFIJNPCPUGJVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-3-4-8-7-10(16-15-8)12-11(20-2)6-5-9(14)13(12)17(18)19/h5-7H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole?
3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole has a molecular weight of 279.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-6-methoxy-2-nitrophenyl)-5-propyl-1H-pyrazole is sourced from PubChem (CID 155636387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).