4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline

C24H22F3N5O — CID 23537457

IUPAC4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCOc1cccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C24H22F3N5O/c1-33-18-4-2-3-17(14-18)31-9-11-32(12-10-31)22-7-8-28-21-6-5-16(13-19(21)22)20-15-29-30-23(20)24(25,26)27/h2-8,13-15H,9-12H2,1H3,(H,29,30)
InChIKeyYCTKTUAEQKSTIY-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.98
Rot. Bonds4

About 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline

4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (PubChem CID 23537457) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
PubChem CID23537457
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline
SMILESCOc1cccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C24H22F3N5O/c1-33-18-4-2-3-17(14-18)31-9-11-32(12-10-31)22-7-8-28-21-6-5-16(13-19(21)22)20-15-29-30-23(20)24(25,26)27/h2-8,13-15H,9-12H2,1H3,(H,29,30)
InChIKeyYCTKTUAEQKSTIY-UHFFFAOYSA-N
XLogP4.98
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-((4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy)methyl)quinoline
CID 11610553
2-({4-[4-(pyridin-4-ylmethyl)-1H-pyrazol-3-yl]phenoxy}methyl)quinoline
CID 44141871
2-[4-methoxyphenyl]-4-(3-pyridin-2-yl-1H-pyrazol-4-yl)pyridine
CID 9901964
Dihydropyrrolopyrazole, 16a
CID 21992654
3-[(2S)-2-amino-3-{[5-(3-methyl-1H-indazol-5-yl)pyridin-3-yl]oxy}propyl]quinoline
CID 23647007
Dihydropyrrolopyrazole, 23
CID 24776257
Pyrazole, 19
CID 44234930
US10125135, Example 40
CID 132015671
US10125135, Example 8
CID 132015730
(6S,8R)-7-(2,2-difluoroethyl)-6-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]pyridin-2-yl]-8-methyl-3,6,8,9-tetrahydropyrazolo[4,3-f]isoquinoline
CID 132015744
(6S,8R)-6-[5-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]-2-pyridinyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydropyrazolo[4,5-f]isoquinoline
CID 132015779
US10131663, Example 19
CID 134453506

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The IUPAC name of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline (CID 23537457) is 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The canonical SMILES for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline is COc1cccc(N2CCN(c3ccnc4ccc(-c5cn[nH]c5C(F)(F)F)cc34)CC2)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
The InChIKey is YCTKTUAEQKSTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-33-18-4-2-3-17(14-18)31-9-11-32(12-10-31)22-7-8-28-21-6-5-16(13-19(21)22)20-15-29-30-23(20)24(25,26)27/h2-8,13-15H,9-12H2,1H3,(H,29,30).
What are the key properties of 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline?
4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline has a molecular weight of 453.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-[5-(trifluoromethyl)-1H-pyrazol-4-yl]quinoline is sourced from PubChem (CID 23537457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).