(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

C16H18BrF3N6O — CID 35524476

IUPAC(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18BrF3N6O/c1-10-12(17)13(16(18,19)20)23-26(10)11(2)14(27)24-6-8-25(9-7-24)15-21-4-3-5-22-15/h3-5,11H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyMTBPMKJXBACMFE-NSHDSACASA-N
MW447.26 g/mol
LogP2.67
Rot. Bonds3

About (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 35524476) has the molecular formula C16H18BrF3N6O and a molecular weight of 447.26 g/mol. Its IUPAC name is (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID35524476
Molecular FormulaC16H18BrF3N6O
Molecular Weight447.26 g/mol
Exact Mass446.07
IUPAC Name(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
SMILESCc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C16H18BrF3N6O/c1-10-12(17)13(16(18,19)20)23-26(10)11(2)14(27)24-6-8-25(9-7-24)15-21-4-3-5-22-15/h3-5,11H,6-9H2,1-2H3/t11-/m0/s1
InChIKeyMTBPMKJXBACMFE-NSHDSACASA-N
XLogP2.67
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
CID 53582293
2-(4-Chloro-3,5-dimethylpyrazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 56814446
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-2-[methyl(pyrazin-2-yl)amino]ethanone
CID 71932928
1-[3-(3,5-Dimethylpyrazol-1-yl)piperidin-1-yl]-3-(pyrimidin-2-ylamino)propan-1-one
CID 72142623
N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-(1H-pyrazol-1-yl)butanamide
CID 72895949
N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-2-(1H-pyrazol-1-yl)butanamide
CID 72921885
2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide
CID 56915257
2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(pyrimidin-2-yl)piperazin-1-yl]ethan-1-one
CID 38699385
6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(2-oxo-2-(4-(pyrimidin-2-yl)piperazin-1-yl)ethyl)pyridazin-3(2H)-one
CID 56724621
N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}-2-(1H-pyrazol-1-yl)propanamide
CID 91631450
2-(1H-pyrazol-1-yl)-1-(4-(6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)ethanone
CID 91631511
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-{4-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}propan-1-one
CID 91631622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one (CID 35524476) is (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is Cc1c(Br)c(C(F)(F)F)nn1[C@@H](C)C(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is MTBPMKJXBACMFE-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrF3N6O/c1-10-12(17)13(16(18,19)20)23-26(10)11(2)14(27)24-6-8-25(9-7-24)15-21-4-3-5-22-15/h3-5,11H,6-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one?
(2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 447.26 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 35524476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).