N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

C23H26ClF2N5 — CID 72546285

IUPACN-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClF2N5/c1-29-10-12-30(13-11-29)9-8-27-15-18-16-31(22-7-6-20(25)14-21(22)26)28-23(18)17-2-4-19(24)5-3-17/h2-7,14,16,27H,8-13,15H2,1H3
InChIKeyJSGQYBDPWYJNHI-UHFFFAOYSA-N
MW445.95 g/mol
LogP3.81
Rot. Bonds7

About N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine

N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72546285) has the molecular formula C23H26ClF2N5 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72546285
Molecular FormulaC23H26ClF2N5
Molecular Weight445.95 g/mol
Exact Mass445.18
IUPAC NameN-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H26ClF2N5/c1-29-10-12-30(13-11-29)9-8-27-15-18-16-31(22-7-6-20(25)14-21(22)26)28-23(18)17-2-4-19(24)5-3-17/h2-7,14,16,27H,8-13,15H2,1H3
InChIKeyJSGQYBDPWYJNHI-UHFFFAOYSA-N
XLogP3.81
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 53.81
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-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72546285) is N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is JSGQYBDPWYJNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF2N5/c1-29-10-12-30(13-11-29)9-8-27-15-18-16-31(22-7-6-20(25)14-21(22)26)28-23(18)17-2-4-19(24)5-3-17/h2-7,14,16,27H,8-13,15H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 445.95 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72546285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).