[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

C13H19F3N4O — CID 124589366

IUPAC[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCCn1ncc(C(=O)N2C[C@H](C)N[C@@H](C)C2)c1C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-4-20-11(13(14,15)16)10(5-17-20)12(21)19-6-8(2)18-9(3)7-19/h5,8-9,18H,4,6-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyNRVOATDKFFFMPX-IUCAKERBSA-N
MW304.32 g/mol
LogP1.74
Rot. Bonds2

About [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (PubChem CID 124589366) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
PubChem CID124589366
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
SMILESCCn1ncc(C(=O)N2C[C@H](C)N[C@@H](C)C2)c1C(F)(F)F
InChIInChI=1S/C13H19F3N4O/c1-4-20-11(13(14,15)16)10(5-17-20)12(21)19-6-8(2)18-9(3)7-19/h5,8-9,18H,4,6-7H2,1-3H3/t8-,9-/m0/s1
InChIKeyNRVOATDKFFFMPX-IUCAKERBSA-N
XLogP1.74
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 124589246
[(3S,4R)-3-(dimethylamino)-4-ethylpyrrolidin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 97026187
(3S)-1-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 124576619
[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]-[(3S)-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 97060075
2-[4-[1-ethyl-5-(trifluoromethyl)pyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248051
(1-benzyl-5-ethylpyrazol-4-yl)-[(3R,5R)-3,5-dimethylpiperazin-1-yl]methanone
CID 124589891
[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-(1-ethyl-5-methylpyrazol-4-yl)methanone;hydrochloride
CID 154886724
[(3R)-3-methylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 124591095
3-(3,5-dimethylpiperazine-1-carbonyl)-6-(trifluoromethyl)-1H-pyridin-2-one
CID 122147899
[4-bromo-2-(trifluoromethyl)phenyl]-(3,5-dimethylpiperazin-1-yl)methanone
CID 107333137
(5-chloro-1-ethyl-3-methylpyrazol-4-yl)-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 124590611
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 30766526

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The IUPAC name of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone (CID 124589366) is [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The canonical SMILES for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is CCn1ncc(C(=O)N2C[C@H](C)N[C@@H](C)C2)c1C(F)(F)F.
What is the InChIKey of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
The InChIKey is NRVOATDKFFFMPX-IUCAKERBSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-4-20-11(13(14,15)16)10(5-17-20)12(21)19-6-8(2)18-9(3)7-19/h5,8-9,18H,4,6-7H2,1-3H3/t8-,9-/m0/s1.
What are the key properties of [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone?
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone has a molecular weight of 304.32 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-3,5-dimethylpiperazin-1-yl]-[1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methanone is sourced from PubChem (CID 124589366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).