1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone

C21H21FN4O3 — CID 24811650

IUPAC1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCn1nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1-c1ccco1
InChIInChI=1S/C21H21FN4O3/c1-24-18(20-3-2-12-29-20)13-17(23-24)21(28)26-10-8-25(9-11-26)14-19(27)15-4-6-16(22)7-5-15/h2-7,12-13H,8-11,14H2,1H3
InChIKeyRXLMQYCTADGJGT-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.46
Rot. Bonds5

About 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone

1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 24811650) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID24811650
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
SMILESCn1nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1-c1ccco1
InChIInChI=1S/C21H21FN4O3/c1-24-18(20-3-2-12-29-20)13-17(23-24)21(28)26-10-8-25(9-11-26)14-19(27)15-4-6-16(22)7-5-15/h2-7,12-13H,8-11,14H2,1H3
InChIKeyRXLMQYCTADGJGT-UHFFFAOYSA-N
XLogP2.46
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone (CID 24811650) is 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone is Cn1nc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)cc1-c1ccco1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is RXLMQYCTADGJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-24-18(20-3-2-12-29-20)13-17(23-24)21(28)26-10-8-25(9-11-26)14-19(27)15-4-6-16(22)7-5-15/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone?
1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 396.42 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[4-[5-(furan-2-yl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24811650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).