N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine

C26H30ClF3N4 — CID 73355627

IUPACN-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine
SMILESCCCN1CCC(CNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H30ClF3N4/c1-2-13-33-14-11-19(12-15-33)16-31-17-21-18-34(24-9-5-22(6-10-24)26(28,29)30)32-25(21)20-3-7-23(27)8-4-20/h3-10,18-19,31H,2,11-17H2,1H3
InChIKeyJMGPMXBHVQHSSG-UHFFFAOYSA-N
MW491.00 g/mol
LogP6.42
Rot. Bonds8

About N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine

N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine (PubChem CID 73355627) has the molecular formula C26H30ClF3N4 and a molecular weight of 491.00 g/mol. Its IUPAC name is N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine
PubChem CID73355627
Molecular FormulaC26H30ClF3N4
Molecular Weight491.00 g/mol
Exact Mass490.21
IUPAC NameN-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine
SMILESCCCN1CCC(CNCc2cn(-c3ccc(C(F)(F)F)cc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H30ClF3N4/c1-2-13-33-14-11-19(12-15-33)16-31-17-21-18-34(24-9-5-22(6-10-24)26(28,29)30)32-25(21)20-3-7-23(27)8-4-20/h3-10,18-19,31H,2,11-17H2,1H3
InChIKeyJMGPMXBHVQHSSG-UHFFFAOYSA-N
XLogP6.42
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.00
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(4-chlorophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde oxime
CID 5344074
4-(3-(4-chlorophenyl)-5-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl)pyridine
CID 22037512
(1R)-1-(3-fluorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44542629
(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-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-N',N'-dimethyl-ethane-1,2-diamine
CID 16187218
N-[[3-(2-chlorophenyl)-1-(4-fluorophenyl)-4-pyrazolyl]methyl]-2-(2-pyridinyl)ethanamine
CID 16188430
1-benzyl-4-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazine
CID 16191185
(1R)-1-phenyl-N-((1R)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)ethyl)ethanamine
CID 44543086
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

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
The IUPAC name of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine (CID 73355627) is N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine is CCCN1CCC(CNCc2cn(-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]-1-(1-propylpiperidin-4-yl)methanamine?
The InChIKey is JMGPMXBHVQHSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N4/c1-2-13-33-14-11-19(12-15-33)16-31-17-21-18-34(24-9-5-22(6-10-24)26(28,29)30)32-25(21)20-3-7-23(27)8-4-20/h3-10,18-19,31H,2,11-17H2,1H3.
What are the key properties of N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine?
N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine has a molecular weight of 491.00 g/mol, XLogP of 6.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenyl)-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]-1-(1-propylpiperidin-4-yl)methanamine is sourced from PubChem (CID 73355627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).