[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

C22H24ClN4O+ — CID 7249326

IUPAC[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2Cl)CC1
InChIInChI=1S/C22H23ClN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-19(17-8-4-3-5-9-17)24-27(21)20-11-7-6-10-18(20)23/h3-11,16H,2,12-15H2,1H3/p+1
InChIKeyCSGGKXSVLIYFCV-UHFFFAOYSA-O
MW395.91 g/mol
LogP2.55
Rot. Bonds4

About [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone

[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (PubChem CID 7249326) has the molecular formula C22H24ClN4O+ and a molecular weight of 395.91 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
PubChem CID7249326
Molecular FormulaC22H24ClN4O+
Molecular Weight395.91 g/mol
Exact Mass395.16
IUPAC Name[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2Cl)CC1
InChIInChI=1S/C22H23ClN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-19(17-8-4-3-5-9-17)24-27(21)20-11-7-6-10-18(20)23/h3-11,16H,2,12-15H2,1H3/p+1
InChIKeyCSGGKXSVLIYFCV-UHFFFAOYSA-O
XLogP2.55
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7360595
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3907292
(4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 7249121
[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3926712
[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-morpholin-4-ylmethanone
CID 3999491
[1-(2-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 3965853
(4-benzhydrylpiperazin-1-yl)-[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]methanone
CID 42758695
[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3403383
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1053641
(4-ethylpiperazin-4-ium-1-yl)-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 7218409
1-(2-chlorophenyl)-3-[4-(2-methylpropyl)phenyl]pyrazole-5-carboxylic acid
CID 5094292
[1-(2-chlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4016772

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone (CID 7249326) is [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is CC[NH+]1CCN(C(=O)c2cc(-c3ccccc3)nn2-c2ccccc2Cl)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
The InChIKey is CSGGKXSVLIYFCV-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-19(17-8-4-3-5-9-17)24-27(21)20-11-7-6-10-18(20)23/h3-11,16H,2,12-15H2,1H3/p+1.
What are the key properties of [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone?
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone has a molecular weight of 395.91 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone is sourced from PubChem (CID 7249326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).