[1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone

C23H26ClN4O2+ — CID 8893067

IUPAC[1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)N2CC[NH+](CCO)CC2)cc1
InChIInChI=1S/C23H25ClN4O2/c1-17-6-8-18(9-7-17)22-19(16-28(25-22)21-5-3-2-4-20(21)24)23(30)27-12-10-26(11-13-27)14-15-29/h2-9,16,29H,10-15H2,1H3/p+1
InChIKeyUVXIECAVYGWQII-UHFFFAOYSA-O
MW425.94 g/mol
LogP1.83
Rot. Bonds5

About [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone

[1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 8893067) has the molecular formula C23H26ClN4O2+ and a molecular weight of 425.94 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
PubChem CID8893067
Molecular FormulaC23H26ClN4O2+
Molecular Weight425.94 g/mol
Exact Mass425.17
IUPAC Name[1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
SMILESCc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)N2CC[NH+](CCO)CC2)cc1
InChIInChI=1S/C23H25ClN4O2/c1-17-6-8-18(9-7-17)22-19(16-28(25-22)21-5-3-2-4-20(21)24)23(30)27-12-10-26(11-13-27)14-15-29/h2-9,16,29H,10-15H2,1H3/p+1
InChIKeyUVXIECAVYGWQII-UHFFFAOYSA-O
XLogP1.83
TPSA62.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.94
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
CID 8006130
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]-(2-methylphenyl)methanone
CID 5057731
(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone
CID 8891327
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
1-[4-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202211
(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 2333598
1-(2-chlorophenyl)-3-(4-methylphenyl)-N-(oxolan-2-ylmethyl)pyrazole-4-carboxamide
CID 24979696
[4-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55850978
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 52525608

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone (CID 8893067) is [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone is Cc1ccc(-c2nn(-c3ccccc3Cl)cc2C(=O)N2CC[NH+](CCO)CC2)cc1.
What is the InChIKey of [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is UVXIECAVYGWQII-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25ClN4O2/c1-17-6-8-18(9-7-17)22-19(16-28(25-22)21-5-3-2-4-20(21)24)23(30)27-12-10-26(11-13-27)14-15-29/h2-9,16,29H,10-15H2,1H3/p+1.
What are the key properties of [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone?
[1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 425.94 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 8893067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).