N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

C23H23ClFN5 — CID 25396708

IUPACN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
SMILESCc1n[nH]c(C)c1CCNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl
InChIInChI=1S/C23H23ClFN5/c1-15-20(16(2)28-27-15)11-12-26-13-17-14-30(19-9-7-18(25)8-10-19)29-23(17)21-5-3-4-6-22(21)24/h3-10,14,26H,11-13H2,1-2H3,(H,27,28)
InChIKeyLYBUGUDOPSNIAZ-UHFFFAOYSA-N
MW423.92 g/mol
LogP5.00
Rot. Bonds7

About N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine (PubChem CID 25396708) has the molecular formula C23H23ClFN5 and a molecular weight of 423.92 g/mol. Its IUPAC name is N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
PubChem CID25396708
Molecular FormulaC23H23ClFN5
Molecular Weight423.92 g/mol
Exact Mass423.16
IUPAC NameN-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
SMILESCc1n[nH]c(C)c1CCNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl
InChIInChI=1S/C23H23ClFN5/c1-15-20(16(2)28-27-15)11-12-26-13-17-14-30(19-9-7-18(25)8-10-19)29-23(17)21-5-3-4-6-22(21)24/h3-10,14,26H,11-13H2,1-2H3,(H,27,28)
InChIKeyLYBUGUDOPSNIAZ-UHFFFAOYSA-N
XLogP5.00
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.92
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine?
The IUPAC name of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine (CID 25396708) is N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine?
The canonical SMILES for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine is Cc1n[nH]c(C)c1CCNCc1cn(-c2ccc(F)cc2)nc1-c1ccccc1Cl.
What is the InChIKey of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine?
The InChIKey is LYBUGUDOPSNIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5/c1-15-20(16(2)28-27-15)11-12-26-13-17-14-30(19-9-7-18(25)8-10-19)29-23(17)21-5-3-4-6-22(21)24/h3-10,14,26H,11-13H2,1-2H3,(H,27,28).
What are the key properties of N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine?
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine has a molecular weight of 423.92 g/mol, XLogP of 5.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine is sourced from PubChem (CID 25396708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).