[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C26H25FN4O3 — CID 5040799

IUPAC[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)o4)nn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H25FN4O3/c1-18-3-12-25(34-18)23-17-24(31(28-23)21-6-4-19(27)5-7-21)26(32)30-15-13-29(14-16-30)20-8-10-22(33-2)11-9-20/h3-12,17H,13-16H2,1-2H3
InChIKeyBJUGHPXIAVOMJR-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.55
Rot. Bonds5

About [1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 5040799) has the molecular formula C26H25FN4O3 and a molecular weight of 460.51 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID5040799
Molecular FormulaC26H25FN4O3
Molecular Weight460.51 g/mol
Exact Mass460.19
IUPAC Name[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)o4)nn3-c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C26H25FN4O3/c1-18-3-12-25(34-18)23-17-24(31(28-23)21-6-4-19(27)5-7-21)26(32)30-15-13-29(14-16-30)20-8-10-22(33-2)11-9-20/h3-12,17H,13-16H2,1-2H3
InChIKeyBJUGHPXIAVOMJR-UHFFFAOYSA-N
XLogP4.55
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 5040799) is [1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3cc(-c4ccc(C)o4)nn3-c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is BJUGHPXIAVOMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3/c1-18-3-12-25(34-18)23-17-24(31(28-23)21-6-4-19(27)5-7-21)26(32)30-15-13-29(14-16-30)20-8-10-22(33-2)11-9-20/h3-12,17H,13-16H2,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 460.51 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 5040799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).