(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C21H27F3N4O — CID 78893119

IUPAC(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H27F3N4O/c1-20(2,3)18-13-17(26(4)25-18)19(29)28-10-8-27(9-11-28)14-15-6-5-7-16(12-15)21(22,23)24/h5-7,12-13H,8-11,14H2,1-4H3
InChIKeyABCNKYAGCCQZDR-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.69
Rot. Bonds3

About (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 78893119) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID78893119
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCn1nc(C(C)(C)C)cc1C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H27F3N4O/c1-20(2,3)18-13-17(26(4)25-18)19(29)28-10-8-27(9-11-28)14-15-6-5-7-16(12-15)21(22,23)24/h5-7,12-13H,8-11,14H2,1-4H3
InChIKeyABCNKYAGCCQZDR-UHFFFAOYSA-N
XLogP3.69
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19478987
ethyl 1-methyl-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-5-carboxylate
CID 19279432
2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
(2,5-dimethylpyrazol-3-yl)-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19479068
[3-(4-methylphenyl)-1H-pyrazol-5-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19515077
(4-chloro-1-ethylpyrazol-3-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19279313
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
2-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19500261
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2,5-dimethylpyrazol-3-yl)methanone
CID 19479074
(4-benzylpiperazin-1-yl)-(2,5-dimethylpyrazol-3-yl)methanone
CID 59382180

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 78893119) is (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is Cn1nc(C(C)(C)C)cc1C(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is ABCNKYAGCCQZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-20(2,3)18-13-17(26(4)25-18)19(29)28-10-8-27(9-11-28)14-15-6-5-7-16(12-15)21(22,23)24/h5-7,12-13H,8-11,14H2,1-4H3.
What are the key properties of (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
(3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 408.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1-methylpyrazol-5-yl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 78893119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).