(4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone

C23H26FN4O+ — CID 7249121

IUPAC(4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C23H25FN4O/c1-3-26-12-14-27(15-13-26)23(29)22-16-21(18-6-8-19(24)9-7-18)25-28(22)20-10-4-17(2)5-11-20/h4-11,16H,3,12-15H2,1-2H3/p+1
InChIKeyRFLRZQOVONEMGX-UHFFFAOYSA-O
MW393.49 g/mol
LogP2.35
Rot. Bonds4

About (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone

(4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone (PubChem CID 7249121) has the molecular formula C23H26FN4O+ and a molecular weight of 393.49 g/mol. Its IUPAC name is (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
PubChem CID7249121
Molecular FormulaC23H26FN4O+
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
SMILESCC[NH+]1CCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccc(C)cc2)CC1
InChIInChI=1S/C23H25FN4O/c1-3-26-12-14-27(15-13-26)23(29)22-16-21(18-6-8-19(24)9-7-18)25-28(22)20-10-4-17(2)5-11-20/h4-11,16H,3,12-15H2,1-2H3/p+1
InChIKeyRFLRZQOVONEMGX-UHFFFAOYSA-O
XLogP2.35
TPSA42.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperazin-1-yl]ethanone
CID 5003812
(4-ethylpiperazin-4-ium-1-yl)-[1-(4-methylphenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 7360582
[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42755348
[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]-piperidin-1-ylmethanone
CID 811995
(4-ethylpiperazin-4-ium-1-yl)-[3-(3-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 7218409
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7249326
1,3-bis(4-fluorophenyl)-N-(4-methylphenyl)pyrazole-5-carboxamide
CID 4638093
[3-(3,4-dimethylphenyl)-1-(4-fluorophenyl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3967291
[4-(2-ethoxyphenyl)piperazin-1-yl]-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 3651185
3-(4-fluorophenyl)-N-(2-methoxyethyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 4558582
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]methanone
CID 7283540
ethyl 1-(4-fluorophenyl)-3-(4-morpholin-4-ylphenyl)pyrazole-5-carboxylate
CID 2405026

Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone (CID 7249121) is (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone is CC[NH+]1CCN(C(=O)c2cc(-c3ccc(F)cc3)nn2-c2ccc(C)cc2)CC1.
What is the InChIKey of (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?
The InChIKey is RFLRZQOVONEMGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25FN4O/c1-3-26-12-14-27(15-13-26)23(29)22-16-21(18-6-8-19(24)9-7-18)25-28(22)20-10-4-17(2)5-11-20/h4-11,16H,3,12-15H2,1-2H3/p+1.
What are the key properties of (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone?
(4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone has a molecular weight of 393.49 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-4-ium-1-yl)-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 7249121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).