[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone

C21H29FN4O2 — CID 110608561

IUPAC[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCOCCCN1C(C)CN(C(=O)c2cc(C)n(-c3ccccc3F)n2)CC1C
InChIInChI=1S/C21H29FN4O2/c1-15-12-19(23-26(15)20-9-6-5-8-18(20)22)21(27)24-13-16(2)25(17(3)14-24)10-7-11-28-4/h5-6,8-9,12,16-17H,7,10-11,13-14H2,1-4H3
InChIKeyGPILKXQUDAQGCP-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.89
Rot. Bonds6

About [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone

[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 110608561) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID110608561
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Name[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone
SMILESCOCCCN1C(C)CN(C(=O)c2cc(C)n(-c3ccccc3F)n2)CC1C
InChIInChI=1S/C21H29FN4O2/c1-15-12-19(23-26(15)20-9-6-5-8-18(20)22)21(27)24-13-16(2)25(17(3)14-24)10-7-11-28-4/h5-6,8-9,12,16-17H,7,10-11,13-14H2,1-4H3
InChIKeyGPILKXQUDAQGCP-UHFFFAOYSA-N
XLogP2.89
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone (CID 110608561) is [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone is COCCCN1C(C)CN(C(=O)c2cc(C)n(-c3ccccc3F)n2)CC1C.
What is the InChIKey of [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is GPILKXQUDAQGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-15-12-19(23-26(15)20-9-6-5-8-18(20)22)21(27)24-13-16(2)25(17(3)14-24)10-7-11-28-4/h5-6,8-9,12,16-17H,7,10-11,13-14H2,1-4H3.
What are the key properties of [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone?
[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 388.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 110608561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).