N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

C21H19ClFN5 — CID 26402492

IUPACN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESFc1ccc(-n2cc(CNCCn3cccn3)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H19ClFN5/c22-20-5-2-1-4-19(20)21-16(14-24-11-13-27-12-3-10-25-27)15-28(26-21)18-8-6-17(23)7-9-18/h1-10,12,15,24H,11,13-14H2
InChIKeyOUWUEBQHEFMDAK-UHFFFAOYSA-N
MW395.87 g/mol
LogP4.32
Rot. Bonds7

About N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine

N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine (PubChem CID 26402492) has the molecular formula C21H19ClFN5 and a molecular weight of 395.87 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
PubChem CID26402492
Molecular FormulaC21H19ClFN5
Molecular Weight395.87 g/mol
Exact Mass395.13
IUPAC NameN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
SMILESFc1ccc(-n2cc(CNCCn3cccn3)c(-c3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H19ClFN5/c22-20-5-2-1-4-19(20)21-16(14-24-11-13-27-12-3-10-25-27)15-28(26-21)18-8-6-17(23)7-9-18/h1-10,12,15,24H,11,13-14H2
InChIKeyOUWUEBQHEFMDAK-UHFFFAOYSA-N
XLogP4.32
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-(3-methyl-4-pyridinyl)methanamine
CID 42532881
N-[[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 42158119
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 42556965
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1-pyrazin-2-ylpropan-2-amine
CID 45193650
N-[[5-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine
CID 31043834
N-[(2-chlorophenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 43226678
N-[(1-methylindol-3-yl)methyl]-2-pyrazol-1-ylethanamine
CID 107235485
5-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 70785708
N-[(4-fluorophenyl)methyl]-4-pyrazol-1-ylbutan-1-amine
CID 155449267
N-[(2-chlorophenyl)methyl]-2-(1,2,4-triazol-1-yl)ethanamine;hydrochloride
CID 115595731
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-pyrazol-1-ylethanamine
CID 61071668
N-[(2,4-dimethylphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61070927

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine (CID 26402492) is N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine is Fc1ccc(-n2cc(CNCCn3cccn3)c(-c3ccccc3Cl)n2)cc1.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is OUWUEBQHEFMDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN5/c22-20-5-2-1-4-19(20)21-16(14-24-11-13-27-12-3-10-25-27)15-28(26-21)18-8-6-17(23)7-9-18/h1-10,12,15,24H,11,13-14H2.
What are the key properties of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine?
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 395.87 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 26402492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).