[5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone

C21H21FN4O2 — CID 95218664

IUPAC[5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone
SMILESO=C(c1cc(COc2ccccc2F)[nH]n1)N1CCN[C@H](c2ccccc2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-8-4-5-9-20(17)28-14-16-12-18(25-24-16)21(27)26-11-10-23-19(13-26)15-6-2-1-3-7-15/h1-9,12,19,23H,10-11,13-14H2,(H,24,25)/t19-/m0/s1
InChIKeyLXZZBAVCAFTCDL-IBGZPJMESA-N
MW380.42 g/mol
LogP2.91
Rot. Bonds5

About [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone

[5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone (PubChem CID 95218664) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone
PubChem CID95218664
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name[5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone
SMILESO=C(c1cc(COc2ccccc2F)[nH]n1)N1CCN[C@H](c2ccccc2)C1
InChIInChI=1S/C21H21FN4O2/c22-17-8-4-5-9-20(17)28-14-16-12-18(25-24-16)21(27)26-11-10-23-19(13-26)15-6-2-1-3-7-15/h1-9,12,19,23H,10-11,13-14H2,(H,24,25)/t19-/m0/s1
InChIKeyLXZZBAVCAFTCDL-IBGZPJMESA-N
XLogP2.91
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone?
The IUPAC name of [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone (CID 95218664) is [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone?
The canonical SMILES for [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone is O=C(c1cc(COc2ccccc2F)[nH]n1)N1CCN[C@H](c2ccccc2)C1.
What is the InChIKey of [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone?
The InChIKey is LXZZBAVCAFTCDL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17-8-4-5-9-20(17)28-14-16-12-18(25-24-16)21(27)26-11-10-23-19(13-26)15-6-2-1-3-7-15/h1-9,12,19,23H,10-11,13-14H2,(H,24,25)/t19-/m0/s1.
What are the key properties of [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone?
[5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone has a molecular weight of 380.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-fluorophenoxy)methyl]-1H-pyrazol-3-yl]-[(3R)-3-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 95218664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).