(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone

C23H27N4O2+ — CID 2333598

IUPAC(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCC[NH+]1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H26N4O2/c1-3-25-13-15-26(16-14-25)23(28)21-17-27(19-7-5-4-6-8-19)24-22(21)18-9-11-20(29-2)12-10-18/h4-12,17H,3,13-16H2,1-2H3/p+1
InChIKeyYZADTUJWVTWARV-UHFFFAOYSA-O
MW391.50 g/mol
LogP1.91
Rot. Bonds5

About (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone

(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone (PubChem CID 2333598) has the molecular formula C23H27N4O2+ and a molecular weight of 391.50 g/mol. Its IUPAC name is (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
PubChem CID2333598
Molecular FormulaC23H27N4O2+
Molecular Weight391.50 g/mol
Exact Mass391.21
IUPAC Name(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
SMILESCC[NH+]1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1
InChIInChI=1S/C23H26N4O2/c1-3-25-13-15-26(16-14-25)23(28)21-17-27(19-7-5-4-6-8-19)24-22(21)18-9-11-20(29-2)12-10-18/h4-12,17H,3,13-16H2,1-2H3/p+1
InChIKeyYZADTUJWVTWARV-UHFFFAOYSA-O
XLogP1.91
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860
N,N-diethyl-4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598472
[4-(4-hydroxyphenyl)piperazin-1-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 112763166
(4-cyclopentylpiperazin-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55584927
2-[4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 42574776
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55644298
(1,3-diphenylpyrazol-4-yl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38574762
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540012
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone;hydrochloride
CID 120657857
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone
CID 55644258
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 43002761

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone (CID 2333598) is (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone is CC[NH+]1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
The InChIKey is YZADTUJWVTWARV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N4O2/c1-3-25-13-15-26(16-14-25)23(28)21-17-27(19-7-5-4-6-8-19)24-22(21)18-9-11-20(29-2)12-10-18/h4-12,17H,3,13-16H2,1-2H3/p+1.
What are the key properties of (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone?
(4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone has a molecular weight of 391.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-4-ium-1-yl)-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone is sourced from PubChem (CID 2333598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).