1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine

C17H23FN4O2 — CID 100638669

IUPAC1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine
SMILESCOC(CN1CCN(c2cc(-c3ccccc3F)[nH]n2)CC1)OC
InChIInChI=1S/C17H23FN4O2/c1-23-17(24-2)12-21-7-9-22(10-8-21)16-11-15(19-20-16)13-5-3-4-6-14(13)18/h3-6,11,17H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyMYDWVCOUYVPWDV-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.96
Rot. Bonds6

About 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine

1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine (PubChem CID 100638669) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine
PubChem CID100638669
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine
SMILESCOC(CN1CCN(c2cc(-c3ccccc3F)[nH]n2)CC1)OC
InChIInChI=1S/C17H23FN4O2/c1-23-17(24-2)12-21-7-9-22(10-8-21)16-11-15(19-20-16)13-5-3-4-6-14(13)18/h3-6,11,17H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyMYDWVCOUYVPWDV-UHFFFAOYSA-N
XLogP1.96
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine;dihydrochloride
CID 155821881
4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine-1-sulfonyl fluoride
CID 154879650
1-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepane
CID 114697184
1-[5-(2-ethoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-amine
CID 114697742
5-(2-fluorophenyl)-N-(2-methoxyethyl)-1H-pyrazol-3-amine
CID 55146147
5-(2-fluorophenyl)-N-methyl-1H-pyrazol-3-amine
CID 63048813
(2S)-1-[4-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]piperazin-1-yl]propan-2-ol
CID 95352568
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 60649342
1-[4-[5-(2-fluorophenyl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone
CID 141044306
(2S)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 93355134
2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528307
(3-fluoro-4-methoxyphenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)-1,4-diazepan-1-yl]methanone
CID 91904651

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine?
The IUPAC name of 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine (CID 100638669) is 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine is COC(CN1CCN(c2cc(-c3ccccc3F)[nH]n2)CC1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine?
The InChIKey is MYDWVCOUYVPWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-23-17(24-2)12-21-7-9-22(10-8-21)16-11-15(19-20-16)13-5-3-4-6-14(13)18/h3-6,11,17H,7-10,12H2,1-2H3,(H,19,20).
What are the key properties of 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine?
1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine has a molecular weight of 334.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-4-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]piperazine is sourced from PubChem (CID 100638669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).