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

C25H30F3N5O — CID 72547039

IUPACN-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2ccc(OC(F)(F)F)cc2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C25H30F3N5O/c1-19-5-3-4-6-23(19)24-20(17-29-11-12-32-15-13-31(2)14-16-32)18-33(30-24)21-7-9-22(10-8-21)34-25(26,27)28/h3-10,18,29H,11-17H2,1-2H3
InChIKeyINKOMKBPGAZMNP-UHFFFAOYSA-N
MW473.54 g/mol
LogP4.08
Rot. Bonds8

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

N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72547039) has the molecular formula C25H30F3N5O and a molecular weight of 473.54 g/mol. Its IUPAC name is N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72547039
Molecular FormulaC25H30F3N5O
Molecular Weight473.54 g/mol
Exact Mass473.24
IUPAC NameN-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCc1ccccc1-c1nn(-c2ccc(OC(F)(F)F)cc2)cc1CNCCN1CCN(C)CC1
InChIInChI=1S/C25H30F3N5O/c1-19-5-3-4-6-23(19)24-20(17-29-11-12-32-15-13-31(2)14-16-32)18-33(30-24)21-7-9-22(10-8-21)34-25(26,27)28/h3-10,18,29H,11-17H2,1-2H3
InChIKeyINKOMKBPGAZMNP-UHFFFAOYSA-N
XLogP4.08
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812599
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 16189779
1-[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 26325235
trans-(1R,2S)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-2-phenylcyclopropan-1-amine
CID 164612273
trans-(1R,2S)-2-(3,4-difluorophenyl)-N-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]cyclopropan-1-amine
CID 164616492
3-(4-Methoxyphenyl)-1-phenyl-4-pyrazolamine
CID 2110942
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methylpiperidin-4-amine
CID 16187227
1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 16187264
3-(3-fluorophenyl)-1-(4-methoxyphenyl)-4-(pyrrolidin-1-ylmethyl)-1H-pyrazole
CID 16189228
N-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methoxybutan-2-amine
CID 16189801
1-(1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol
CID 16190220
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72547039) is N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is Cc1ccccc1-c1nn(-c2ccc(OC(F)(F)F)cc2)cc1CNCCN1CCN(C)CC1.
What is the InChIKey of N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is INKOMKBPGAZMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O/c1-19-5-3-4-6-23(19)24-20(17-29-11-12-32-15-13-31(2)14-16-32)18-33(30-24)21-7-9-22(10-8-21)34-25(26,27)28/h3-10,18,29H,11-17H2,1-2H3.
What are the key properties of N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 473.54 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72547039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).