(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone

C16H21N4O+ — CID 9041784

IUPAC(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1
InChIInChI=1S/C16H20N4O/c1-18-13-15(11-17-18)16(21)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3/p+1
InChIKeyCJKIZAVXZJINMC-UHFFFAOYSA-O
MW285.37 g/mol
LogP-0.04
Rot. Bonds3

About (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone

(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 9041784) has the molecular formula C16H21N4O+ and a molecular weight of 285.37 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
PubChem CID9041784
Molecular FormulaC16H21N4O+
Molecular Weight285.37 g/mol
Exact Mass285.17
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1
InChIInChI=1S/C16H20N4O/c1-18-13-15(11-17-18)16(21)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3/p+1
InChIKeyCJKIZAVXZJINMC-UHFFFAOYSA-O
XLogP-0.04
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
4-[[4-(1-benzylpyrazole-4-carbonyl)piperazin-1-ium-1-yl]methyl]benzonitrile
CID 9317550
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
1-benzyl-8-(1-methylpyrazole-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97493911
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 6982704
(4-benzylpiperazin-4-ium-1-yl)-(1H-1,2,4-triazol-5-yl)methanone
CID 4133383
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
CID 7441438
N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide
CID 4048530

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone (CID 9041784) is (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cn1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is CJKIZAVXZJINMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N4O/c1-18-13-15(11-17-18)16(21)20-9-7-19(8-10-20)12-14-5-3-2-4-6-14/h2-6,11,13H,7-10,12H2,1H3/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone?
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone has a molecular weight of 285.37 g/mol, XLogP of -0.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 9041784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).