2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one

C12H20N4O — CID 82510773

IUPAC2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCNCC1)c1cnn(C)c1
InChIInChI=1S/C12H20N4O/c1-3-11(10-8-14-15(2)9-10)12(17)16-6-4-13-5-7-16/h8-9,11,13H,3-7H2,1-2H3
InChIKeyRVLBYCWFIBSBJE-UHFFFAOYSA-N
MW236.32 g/mol
LogP0.35
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one

2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one (PubChem CID 82510773) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one
PubChem CID82510773
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one
SMILESCCC(C(=O)N1CCNCC1)c1cnn(C)c1
InChIInChI=1S/C12H20N4O/c1-3-11(10-8-14-15(2)9-10)12(17)16-6-4-13-5-7-16/h8-9,11,13H,3-7H2,1-2H3
InChIKeyRVLBYCWFIBSBJE-UHFFFAOYSA-N
XLogP0.35
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-methylpyrazol-4-yl)butanoate
CID 62395222
2-(1-methylpyrazol-4-yl)-2-piperazin-1-ylethanol
CID 61055312
2-(1,4-diazepane-1-carbonylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289155
2-(4-fluoro-3-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82091542
2-(1-methylpyrazol-4-yl)pentanoic acid
CID 83042529
2-amino-1-(4,4-diethylpiperidin-1-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 115290675
1-piperazin-1-yl-2-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119402443
2-chloro-2-(1-methylpyrazol-4-yl)-1-piperidin-1-ylethanone
CID 62224276
2-amino-1-(4-ethyl-4-methylpiperidin-1-yl)-2-(1-methylpyrazol-4-yl)ethanone
CID 115290674
2-(1,4-diazepan-1-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 54892267
2-[(4-ethylpiperidine-4-carbonyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288700
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one (CID 82510773) is 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one is CCC(C(=O)N1CCNCC1)c1cnn(C)c1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one?
The InChIKey is RVLBYCWFIBSBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-11(10-8-14-15(2)9-10)12(17)16-6-4-13-5-7-16/h8-9,11,13H,3-7H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one?
2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one has a molecular weight of 236.32 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-1-piperazin-1-ylbutan-1-one is sourced from PubChem (CID 82510773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).