[1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C30H29F3N4O2 — CID 3260607

IUPAC[1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n(-c3ccc(C)cc3C)n2)c1
InChIInChI=1S/C30H29F3N4O2/c1-20-10-11-27(21(2)16-20)37-28(19-26(34-37)22-6-4-9-25(17-22)39-3)29(38)36-14-12-35(13-15-36)24-8-5-7-23(18-24)30(31,32)33/h4-11,16-19H,12-15H2,1-3H3
InChIKeyJAFIHNWFJIAOTJ-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.15
Rot. Bonds5

About [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3260607) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID3260607
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Name[1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCOc1cccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n(-c3ccc(C)cc3C)n2)c1
InChIInChI=1S/C30H29F3N4O2/c1-20-10-11-27(21(2)16-20)37-28(19-26(34-37)22-6-4-9-25(17-22)39-3)29(38)36-14-12-35(13-15-36)24-8-5-7-23(18-24)30(31,32)33/h4-11,16-19H,12-15H2,1-3H3
InChIKeyJAFIHNWFJIAOTJ-UHFFFAOYSA-N
XLogP6.15
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3260607) is [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is COc1cccc(-c2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n(-c3ccc(C)cc3C)n2)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is JAFIHNWFJIAOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-20-10-11-27(21(2)16-20)37-28(19-26(34-37)22-6-4-9-25(17-22)39-3)29(38)36-14-12-35(13-15-36)24-8-5-7-23(18-24)30(31,32)33/h4-11,16-19H,12-15H2,1-3H3.
What are the key properties of [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 534.58 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dimethylphenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3260607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).