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

C20H21FN4O2 — CID 56507607

IUPAC3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21FN4O2/c1-24(14-15-4-10-19(11-5-15)25(26)27)12-2-3-18-13-20(23-22-18)16-6-8-17(21)9-7-16/h4-11,13H,2-3,12,14H2,1H3,(H,22,23)
InChIKeyGFIBTPGKLZMDRO-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.19
Rot. Bonds8

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

3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine (PubChem CID 56507607) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine
PubChem CID56507607
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine
SMILESCN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21FN4O2/c1-24(14-15-4-10-19(11-5-15)25(26)27)12-2-3-18-13-20(23-22-18)16-6-8-17(21)9-7-16/h4-11,13H,2-3,12,14H2,1H3,(H,22,23)
InChIKeyGFIBTPGKLZMDRO-UHFFFAOYSA-N
XLogP4.19
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine (CID 56507607) is 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine is CN(CCCc1cc(-c2ccc(F)cc2)n[nH]1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
The InChIKey is GFIBTPGKLZMDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-24(14-15-4-10-19(11-5-15)25(26)27)12-2-3-18-13-20(23-22-18)16-6-8-17(21)9-7-16/h4-11,13H,2-3,12,14H2,1H3,(H,22,23).
What are the key properties of 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine?
3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine has a molecular weight of 368.41 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-N-methyl-N-[(4-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 56507607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).