[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

C21H21FN4O3 — CID 87028582

IUPAC[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccn(-c4ccccc4F)n3)CC2)c(C)o1
InChIInChI=1S/C21H21FN4O3/c1-14-13-16(15(2)29-14)20(27)24-9-11-25(12-10-24)21(28)18-7-8-26(23-18)19-6-4-3-5-17(19)22/h3-8,13H,9-12H2,1-2H3
InChIKeyNEYOTMQLJLDUIQ-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.82
Rot. Bonds3

About [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone

[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (PubChem CID 87028582) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
PubChem CID87028582
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone
SMILESCc1cc(C(=O)N2CCN(C(=O)c3ccn(-c4ccccc4F)n3)CC2)c(C)o1
InChIInChI=1S/C21H21FN4O3/c1-14-13-16(15(2)29-14)20(27)24-9-11-25(12-10-24)21(28)18-7-8-26(23-18)19-6-4-3-5-17(19)22/h3-8,13H,9-12H2,1-2H3
InChIKeyNEYOTMQLJLDUIQ-UHFFFAOYSA-N
XLogP2.82
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The IUPAC name of [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone (CID 87028582) is [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The canonical SMILES for [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is Cc1cc(C(=O)N2CCN(C(=O)c3ccn(-c4ccccc4F)n3)CC2)c(C)o1.
What is the InChIKey of [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
The InChIKey is NEYOTMQLJLDUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-14-13-16(15(2)29-14)20(27)24-9-11-25(12-10-24)21(28)18-7-8-26(23-18)19-6-4-3-5-17(19)22/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone?
[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone has a molecular weight of 396.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-[1-(2-fluorophenyl)pyrazol-3-yl]methanone is sourced from PubChem (CID 87028582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).