4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline

C23H17ClF3N3 — CID 118736307

IUPAC4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF3N3/c24-19-10-12-20(13-11-19)28-14-17-15-30(21-4-2-1-3-5-21)29-22(17)16-6-8-18(9-7-16)23(25,26)27/h1-13,15,28H,14H2
InChIKeyOZLVTOMCLJZXFW-UHFFFAOYSA-N
MW427.86 g/mol
LogP6.82
Rot. Bonds5

About 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline

4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline (PubChem CID 118736307) has the molecular formula C23H17ClF3N3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline
PubChem CID118736307
Molecular FormulaC23H17ClF3N3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline
SMILESFC(F)(F)c1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClF3N3/c24-19-10-12-20(13-11-19)28-14-17-15-30(21-4-2-1-3-5-21)29-22(17)16-6-8-18(9-7-16)23(25,26)27/h1-13,15,28H,14H2
InChIKeyOZLVTOMCLJZXFW-UHFFFAOYSA-N
XLogP6.82
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.86
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 5344074
(1R)-1-(3-chlorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44543088
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoroaniline
CID 70696757
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine
CID 16188430
N-[3,5-bis(trifluoromethyl)phenyl]-1-[5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methanimine
CID 60150528
1-[5-[1-(4-Chlorophenyl)pyrazol-4-yl]pentyl]-4-phenylpiperazine
CID 72205222
N-[[3-(4-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546285
N-[[1-(2,4-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546287
N-[[3-(3-chlorophenyl)-1-(2,4-difluorophenyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546288
N-[[1-(2,4-difluorophenyl)-3-(p-tolyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72546529
N-[[1-(4-chlorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72547037
N-[[1-(3-chlorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 72547293

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline (CID 118736307) is 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline is FC(F)(F)c1ccc(-c2nn(-c3ccccc3)cc2CNc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline?
The InChIKey is OZLVTOMCLJZXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3/c24-19-10-12-20(13-11-19)28-14-17-15-30(21-4-2-1-3-5-21)29-22(17)16-6-8-18(9-7-16)23(25,26)27/h1-13,15,28H,14H2.
What are the key properties of 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline?
4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline has a molecular weight of 427.86 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-phenyl-3-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 118736307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).