(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone

C23H27N4O+ — CID 7221591

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nn1C
InChIInChI=1S/C23H26N4O/c1-18-17-21(24-25(18)2)23(28)27-15-13-26(14-16-27)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17,22H,13-16H2,1-2H3/p+1
InChIKeySSGJAUSSGPIZEE-UHFFFAOYSA-O
MW375.50 g/mol
LogP1.86
Rot. Bonds4

About (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone

(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone (PubChem CID 7221591) has the molecular formula C23H27N4O+ and a molecular weight of 375.50 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
PubChem CID7221591
Molecular FormulaC23H27N4O+
Molecular Weight375.50 g/mol
Exact Mass375.22
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
SMILESCc1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nn1C
InChIInChI=1S/C23H26N4O/c1-18-17-21(24-25(18)2)23(28)27-15-13-26(14-16-27)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17,22H,13-16H2,1-2H3/p+1
InChIKeySSGJAUSSGPIZEE-UHFFFAOYSA-O
XLogP1.86
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
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(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041253
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 97458548
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
CID 6989243
(4-benzylpiperidin-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 110685777
(1,5-dimethylpyrazol-3-yl)-morpholin-4-ylmethanone
CID 11344828
(1,5-dimethylpyrazol-3-yl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone
CID 60527755
(1,5-dimethylpyrazol-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 44757097
4-benzhydryl-N,N-diethylpiperazin-4-ium-1-carboxamide
CID 4228452
(4-benzhydrylpiperazin-4-ium-1-yl)-(3,5-dimethyl-1-benzofuran-2-yl)methanone
CID 6979917
N-[3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]acetamide
CID 9337376

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone (CID 7221591) is (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone is Cc1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nn1C.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone?
The InChIKey is SSGJAUSSGPIZEE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O/c1-18-17-21(24-25(18)2)23(28)27-15-13-26(14-16-27)22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,17,22H,13-16H2,1-2H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone has a molecular weight of 375.50 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone is sourced from PubChem (CID 7221591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).