1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine

C21H23FN4O — CID 91003913

IUPAC1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3cn[nH]c3)c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H23FN4O/c1-27-18-8-6-17(7-9-18)25-10-12-26(13-11-25)21(16-14-23-24-15-16)19-4-2-3-5-20(19)22/h2-9,14-15,21H,10-13H2,1H3,(H,23,24)
InChIKeySQJBPLBVWMCORN-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.47
Rot. Bonds5

About 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine

1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine (PubChem CID 91003913) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine
PubChem CID91003913
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC Name1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C(c3cn[nH]c3)c3ccccc3F)CC2)cc1
InChIInChI=1S/C21H23FN4O/c1-27-18-8-6-17(7-9-18)25-10-12-26(13-11-25)21(16-14-23-24-15-16)19-4-2-3-5-20(19)22/h2-9,14-15,21H,10-13H2,1H3,(H,23,24)
InChIKeySQJBPLBVWMCORN-UHFFFAOYSA-N
XLogP3.47
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine (CID 91003913) is 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C(c3cn[nH]c3)c3ccccc3F)CC2)cc1.
What is the InChIKey of 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is SQJBPLBVWMCORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-27-18-8-6-17(7-9-18)25-10-12-26(13-11-25)21(16-14-23-24-15-16)19-4-2-3-5-20(19)22/h2-9,14-15,21H,10-13H2,1H3,(H,23,24).
What are the key properties of 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine?
1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 366.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)-(1H-pyrazol-4-yl)methyl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 91003913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).