[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

C23H25ClN4O2 — CID 71824844

IUPAC[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cccc(C)c3)CC2)cc1Cl
InChIInChI=1S/C23H25ClN4O2/c1-3-30-21-8-7-17(14-20(21)24)22-19(15-25-26-22)23(29)28-11-9-27(10-12-28)18-6-4-5-16(2)13-18/h4-8,13-15H,3,9-12H2,1-2H3,(H,25,26)
InChIKeyQFOMHXOOOCQUPI-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.40
Rot. Bonds5

About [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone

[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 71824844) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID71824844
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cccc(C)c3)CC2)cc1Cl
InChIInChI=1S/C23H25ClN4O2/c1-3-30-21-8-7-17(14-20(21)24)22-19(15-25-26-22)23(29)28-11-9-27(10-12-28)18-6-4-5-16(2)13-18/h4-8,13-15H,3,9-12H2,1-2H3,(H,25,26)
InChIKeyQFOMHXOOOCQUPI-UHFFFAOYSA-N
XLogP4.40
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71824855
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methanone
CID 16596749
5-(3-chloro-4-ethoxyphenyl)-N-[(3-methylphenyl)methyl]-1H-pyrazole-4-carboxamide
CID 71824226
5-(3-chloro-4-ethoxyphenyl)-N-cyclohexyl-1H-pyrazole-4-carboxamide
CID 71824281
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 55465377
(1-benzyl-5-ethylpyrazol-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 78873065
[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazol-4-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 16594901
[4-(3-methylphenyl)piperazin-1-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 27040790
5-(3-chloro-4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
CID 976021
furan-2-yl-[4-[5-(3-methylphenyl)-1H-pyrazole-4-carbonyl]-1,4-diazepan-1-yl]methanone
CID 119069076
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 1116272
(2,4-dimethylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18120424

Frequently Asked Questions

What is the IUPAC name of [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone (CID 71824844) is [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is CCOc1ccc(-c2[nH]ncc2C(=O)N2CCN(c3cccc(C)c3)CC2)cc1Cl.
What is the InChIKey of [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is QFOMHXOOOCQUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-3-30-21-8-7-17(14-20(21)24)22-19(15-25-26-22)23(29)28-11-9-27(10-12-28)18-6-4-5-16(2)13-18/h4-8,13-15H,3,9-12H2,1-2H3,(H,25,26).
What are the key properties of [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone?
[5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 424.93 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chloro-4-ethoxyphenyl)-1H-pyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71824844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).