1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone

C15H18BrClN6O — CID 59559568

IUPAC1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ncc(Br)cn3)CC2)c(C)c1Cl
InChIInChI=1S/C15H18BrClN6O/c1-10-14(17)11(2)23(20-10)9-13(24)21-3-5-22(6-4-21)15-18-7-12(16)8-19-15/h7-8H,3-6,9H2,1-2H3
InChIKeyAZVZYPYVAGHGDP-UHFFFAOYSA-N
MW413.71 g/mol
LogP2.05
Rot. Bonds3

About 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone

1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (PubChem CID 59559568) has the molecular formula C15H18BrClN6O and a molecular weight of 413.71 g/mol. Its IUPAC name is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
PubChem CID59559568
Molecular FormulaC15H18BrClN6O
Molecular Weight413.71 g/mol
Exact Mass412.04
IUPAC Name1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCN(c3ncc(Br)cn3)CC2)c(C)c1Cl
InChIInChI=1S/C15H18BrClN6O/c1-10-14(17)11(2)23(20-10)9-13(24)21-3-5-22(6-4-21)15-18-7-12(16)8-19-15/h7-8H,3-6,9H2,1-2H3
InChIKeyAZVZYPYVAGHGDP-UHFFFAOYSA-N
XLogP2.05
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.71
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]ethanone
CID 95758834
2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetic acid
CID 115586809
2-(2-aminoethoxy)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 79472992
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]piperidine-4-carbohydrazide
CID 63577626
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 56725380
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylethanone
CID 39891679
4-(5-bromopyrimidin-2-yl)-N-ethylpiperazine-1-carboxamide
CID 47252261
2-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-4-methylphthalazin-1-one
CID 35375171
2-(1-aminocyclobutyl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 79844040
2-(azetidin-3-yl)-1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethanone
CID 64610567
1-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256951

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The IUPAC name of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone (CID 59559568) is 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2CCN(c3ncc(Br)cn3)CC2)c(C)c1Cl.
What is the InChIKey of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
The InChIKey is AZVZYPYVAGHGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN6O/c1-10-14(17)11(2)23(20-10)9-13(24)21-3-5-22(6-4-21)15-18-7-12(16)8-19-15/h7-8H,3-6,9H2,1-2H3.
What are the key properties of 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone?
1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone has a molecular weight of 413.71 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethanone is sourced from PubChem (CID 59559568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).