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

C28H28F3N5O — CID 3427990

IUPAC[1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2nc(-c3cccn3C)cc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C28H28F3N5O/c1-19-9-10-24(20(2)16-19)36-26(18-23(32-36)25-8-5-11-33(25)3)27(37)35-14-12-34(13-15-35)22-7-4-6-21(17-22)28(29,30)31/h4-11,16-18H,12-15H2,1-3H3
InChIKeyPOFWBRSXHBCODY-UHFFFAOYSA-N
MW507.56 g/mol
LogP5.48
Rot. Bonds4

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

[1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 3427990) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is [1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID3427990
Molecular FormulaC28H28F3N5O
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name[1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1ccc(-n2nc(-c3cccn3C)cc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)c1
InChIInChI=1S/C28H28F3N5O/c1-19-9-10-24(20(2)16-19)36-26(18-23(32-36)25-8-5-11-33(25)3)27(37)35-14-12-34(13-15-35)22-7-4-6-21(17-22)28(29,30)31/h4-11,16-18H,12-15H2,1-3H3
InChIKeyPOFWBRSXHBCODY-UHFFFAOYSA-N
XLogP5.48
TPSA46.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
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N-ethyl-N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 72700543
(+)-N-(5-(1-amino-3-cyclopropyl-1-(pyridin-3-yl)propyl)-2-fluorophenyl)-1-(3-(aminomethyl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118355646
3-Methyl-5-(4-methylphenyl)-4-pyridin-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 662284
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CID 9908720
N-(5-Quinolinyl)-1-[3-(trifluoromethyl)phenyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 10430847
N-{2-[4-(5-fluoropyridin-2-yl)-1H-pyrazol-1-yl]ethyl}-N,5-dimethyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 57388812
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[4-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389232
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[6-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389400
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 3427990) is [1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1ccc(-n2nc(-c3cccn3C)cc2C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C)c1.
What is the InChIKey of [1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is POFWBRSXHBCODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c1-19-9-10-24(20(2)16-19)36-26(18-23(32-36)25-8-5-11-33(25)3)27(37)35-14-12-34(13-15-35)22-7-4-6-21(17-22)28(29,30)31/h4-11,16-18H,12-15H2,1-3H3.
What are the key properties of [1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[1-(2,4-dimethylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 507.56 g/mol, XLogP of 5.48, 4 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-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3427990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).