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

C22H25N4O+ — CID 9041253

IUPAC(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C22H24N4O/c1-24-17-20(16-23-24)22(27)26-14-12-25(13-15-26)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,21H,12-15H2,1H3/p+1
InChIKeyLCHGWAWKSAOYPX-UHFFFAOYSA-O
MW361.47 g/mol
LogP1.55
Rot. Bonds4

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

(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone (PubChem CID 9041253) has the molecular formula C22H25N4O+ and a molecular weight of 361.47 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
PubChem CID9041253
Molecular FormulaC22H25N4O+
Molecular Weight361.47 g/mol
Exact Mass361.20
IUPAC Name(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
SMILESCn1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cn1
InChIInChI=1S/C22H24N4O/c1-24-17-20(16-23-24)22(27)26-14-12-25(13-15-26)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,21H,12-15H2,1H3/p+1
InChIKeyLCHGWAWKSAOYPX-UHFFFAOYSA-O
XLogP1.55
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methylthiophen-2-yl)methanone
CID 6989243
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,5-dimethylpyrazol-3-yl)methanone
CID 7221591
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-chlorophenyl)methanone chloride
CID 43834597
(4-benzhydrylpiperazin-4-ium-1-yl)-(1,3-benzodioxol-5-yl)methanone chloride
CID 44655404
N-[3-(4-benzhydrylpiperazin-4-ium-1-carbonyl)phenyl]acetamide
CID 9337376
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
(4-benzhydrylpiperazin-4-ium-1-yl)-(5-methyl-1,2-oxazol-3-yl)methanone
CID 7066709
(4-benzylsulfonylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9226953
(4-benzhydrylpiperazin-4-ium-1-yl)-(3-methyl-1,2-oxazol-5-yl)methanone
CID 7452862
(4-benzhydrylpiperazin-4-ium-1-yl)-[3-(methoxymethyl)phenyl]methanone
CID 9041223
2-amino-1-(1-methylpyrazol-4-yl)-2-phenylethanone
CID 116551131

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of (4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone (CID 9041253) is (4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for (4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone is Cn1cc(C(=O)N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cn1.
What is the InChIKey of (4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone?
The InChIKey is LCHGWAWKSAOYPX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24N4O/c1-24-17-20(16-23-24)22(27)26-14-12-25(13-15-26)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,16-17,21H,12-15H2,1H3/p+1.
What are the key properties of (4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone?
(4-benzhydrylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone has a molecular weight of 361.47 g/mol, XLogP of 1.55, 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-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 9041253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).