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

C24H27ClF3N5 — CID 73348042

IUPACN-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClF3N5/c1-31-12-14-32(15-13-31)11-10-29-16-19-17-33(22-8-4-20(5-9-22)24(26,27)28)30-23(19)18-2-6-21(25)7-3-18/h2-9,17,29H,10-16H2,1H3
InChIKeyVPTBPLMOIMGRAK-UHFFFAOYSA-N
MW477.96 g/mol
LogP4.55
Rot. Bonds7

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

N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 73348042) has the molecular formula C24H27ClF3N5 and a molecular weight of 477.96 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID73348042
Molecular FormulaC24H27ClF3N5
Molecular Weight477.96 g/mol
Exact Mass477.19
IUPAC NameN-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H27ClF3N5/c1-31-12-14-32(15-13-31)11-10-29-16-19-17-33(22-8-4-20(5-9-22)24(26,27)28)30-23(19)18-2-6-21(25)7-3-18/h2-9,17,29H,10-16H2,1H3
InChIKeyVPTBPLMOIMGRAK-UHFFFAOYSA-N
XLogP4.55
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 54.55
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-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 73348042) is N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is VPTBPLMOIMGRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5/c1-31-12-14-32(15-13-31)11-10-29-16-19-17-33(22-8-4-20(5-9-22)24(26,27)28)30-23(19)18-2-6-21(25)7-3-18/h2-9,17,29H,10-16H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 477.96 g/mol, XLogP of 4.55, 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-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 73348042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).