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

C24H26F5N5O — CID 72546286

IUPACN-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H26F5N5O/c1-32-10-12-33(13-11-32)9-8-30-15-18-16-34(22-7-4-19(25)14-21(22)26)31-23(18)17-2-5-20(6-3-17)35-24(27,28)29/h2-7,14,16,30H,8-13,15H2,1H3
InChIKeyMUSVKDASPFBRJR-UHFFFAOYSA-N
MW495.50 g/mol
LogP4.05
Rot. Bonds8

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

N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (PubChem CID 72546286) has the molecular formula C24H26F5N5O and a molecular weight of 495.50 g/mol. Its IUPAC name is N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
PubChem CID72546286
Molecular FormulaC24H26F5N5O
Molecular Weight495.50 g/mol
Exact Mass495.21
IUPAC NameN-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C24H26F5N5O/c1-32-10-12-33(13-11-32)9-8-30-15-18-16-34(22-7-4-19(25)14-21(22)26)31-23(18)17-2-5-20(6-3-17)35-24(27,28)29/h2-7,14,16,30H,8-13,15H2,1H3
InChIKeyMUSVKDASPFBRJR-UHFFFAOYSA-N
XLogP4.05
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 54.05
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

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
({1-[2-(4-methoxyphenyl)ethyl]-4-piperidinyl}methyl)methyl[(1-phenyl-1H-pyrazol-4-yl)methyl]amine
CID 26325235
1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenyl)piperazine
CID 2812421
1-(4-fluorophenyl)-4-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812599
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 6894322
N-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-propylpiperidin-4-amine
CID 16190345
1-[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine
CID 16189779
1-(1,5-dimethyl-3-pyrazolyl)-N-[[5-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]methanamine
CID 16191714
3-[4-(4-Fluoro-phenoxy)-phenyl]-1-methyl-1H-pyrazole
CID 11242617
1-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]piperazine
CID 117209971
N-[3-[6-(4-methoxyphenyl)pyridazin-3-yl]propyl]-4-(pyrrolidin-1-ylmethyl)aniline
CID 122184691
3-(4-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carbonitrile
CID 880209

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine (CID 72546286) is N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is CN1CCN(CCNCc2cn(-c3ccc(F)cc3F)nc2-c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
The InChIKey is MUSVKDASPFBRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F5N5O/c1-32-10-12-33(13-11-32)9-8-30-15-18-16-34(22-7-4-19(25)14-21(22)26)31-23(18)17-2-5-20(6-3-17)35-24(27,28)29/h2-7,14,16,30H,8-13,15H2,1H3.
What are the key properties of N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine?
N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine has a molecular weight of 495.50 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 72546286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).