[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone

C21H29FN4O2 — CID 110616572

IUPAC[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCOCCCN1C(C)CN(C(=O)c2cc(-c3ccc(F)c(C)c3)n[nH]2)CC1C
InChIInChI=1S/C21H29FN4O2/c1-14-10-17(6-7-18(14)22)19-11-20(24-23-19)21(27)25-12-15(2)26(16(3)13-25)8-5-9-28-4/h6-7,10-11,15-16H,5,8-9,12-13H2,1-4H3,(H,23,24)
InChIKeyWOZBHZIFFDILEU-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.10
Rot. Bonds6

About [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone

[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 110616572) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID110616572
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCOCCCN1C(C)CN(C(=O)c2cc(-c3ccc(F)c(C)c3)n[nH]2)CC1C
InChIInChI=1S/C21H29FN4O2/c1-14-10-17(6-7-18(14)22)19-11-20(24-23-19)21(27)25-12-15(2)26(16(3)13-25)8-5-9-28-4/h6-7,10-11,15-16H,5,8-9,12-13H2,1-4H3,(H,23,24)
InChIKeyWOZBHZIFFDILEU-UHFFFAOYSA-N
XLogP3.10
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone (CID 110616572) is [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone is COCCCN1C(C)CN(C(=O)c2cc(-c3ccc(F)c(C)c3)n[nH]2)CC1C.
What is the InChIKey of [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is WOZBHZIFFDILEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-14-10-17(6-7-18(14)22)19-11-20(24-23-19)21(27)25-12-15(2)26(16(3)13-25)8-5-9-28-4/h6-7,10-11,15-16H,5,8-9,12-13H2,1-4H3,(H,23,24).
What are the key properties of [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone?
[3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 388.49 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluoro-3-methylphenyl)-1H-pyrazol-5-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 110616572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).