3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine

C21H23FN4O3 — CID 56570830

IUPAC3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23FN4O3/c1-25(13-14-29-21-7-3-2-6-20(21)26(27)28)12-4-5-18-15-19(24-23-18)16-8-10-17(22)11-9-16/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,24)
InChIKeyKQFMSTPESYRQLN-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.07
Rot. Bonds10

About 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine (PubChem CID 56570830) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine
PubChem CID56570830
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)CCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H23FN4O3/c1-25(13-14-29-21-7-3-2-6-20(21)26(27)28)12-4-5-18-15-19(24-23-18)16-8-10-17(22)11-9-16/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,24)
InChIKeyKQFMSTPESYRQLN-UHFFFAOYSA-N
XLogP4.07
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]propan-1-amine
CID 56571224
4-amino-N-[5-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methyl-3-nitrobenzamide
CID 52692671
N,5-dimethyl-4-nitro-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]thiophene-2-carboxamide
CID 55970280
2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-N-(2-phenylethyl)acetamide
CID 56539392
N,2-dimethyl-3-nitro-N-[5-(3-phenyl-1H-pyrazol-5-yl)pentyl]benzamide
CID 60549883
2-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl-methylamino]-N-(1-phenylethyl)acetamide
CID 56539587
2-(2-ethoxyphenoxy)-N-methyl-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55970403
5-[3-(2-nitrophenoxy)propyl]-1H-imidazole
CID 173130185
2-butoxy-N,N-bis[2-(2-nitrophenoxy)ethyl]ethanamine
CID 10789581
N-(diethylsulfamoyl)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methylpropan-1-amine
CID 86998729
N-methyl-2-(4-nitrophenyl)-N-[3-(3-phenyl-1H-pyrazol-5-yl)propyl]acetamide
CID 55813861
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methyl-1H-indazole-3-carboxamide
CID 86998733

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine?
The IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine (CID 56570830) is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)CCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine?
The InChIKey is KQFMSTPESYRQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-25(13-14-29-21-7-3-2-6-20(21)26(27)28)12-4-5-18-15-19(24-23-18)16-8-10-17(22)11-9-16/h2-3,6-11,15H,4-5,12-14H2,1H3,(H,23,24).
What are the key properties of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine?
3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine has a molecular weight of 398.44 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[2-(2-nitrophenoxy)ethyl]propan-1-amine is sourced from PubChem (CID 56570830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).