N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C24H30FN5 — CID 72545083

IUPACN-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1c(CNCCN2CCN(C)CC2)c(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H30FN5/c1-19-23(18-26-12-13-29-16-14-28(2)15-17-29)24(20-6-4-3-5-7-20)27-30(19)22-10-8-21(25)9-11-22/h3-11,26H,12-18H2,1-2H3
InChIKeyBHNOKCNJONFOHE-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.32
Rot. Bonds7

About N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72545083) has the molecular formula C24H30FN5 and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72545083
Molecular FormulaC24H30FN5
Molecular Weight407.54 g/mol
Exact Mass407.25
IUPAC NameN-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1c(CNCCN2CCN(C)CC2)c(-c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C24H30FN5/c1-19-23(18-26-12-13-29-16-14-28(2)15-17-29)24(20-6-4-3-5-7-20)27-30(19)22-10-8-21(25)9-11-22/h3-11,26H,12-18H2,1-2H3
InChIKeyBHNOKCNJONFOHE-UHFFFAOYSA-N
XLogP3.32
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.32
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72545083) is N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is Cc1c(CNCCN2CCN(C)CC2)c(-c2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is BHNOKCNJONFOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5/c1-19-23(18-26-12-13-29-16-14-28(2)15-17-29)24(20-6-4-3-5-7-20)27-30(19)22-10-8-21(25)9-11-22/h3-11,26H,12-18H2,1-2H3.
What are the key properties of N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 407.54 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-5-methyl-3-phenylpyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72545083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).