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

C21H27FN4O2 — CID 24810973

IUPAC2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C(C)(C)C
InChIInChI=1S/C21H27FN4O2/c1-15-13-18(23-26(15)21(2,3)4)20(28)25-11-9-24(10-12-25)14-19(27)16-5-7-17(22)8-6-16/h5-8,13H,9-12,14H2,1-4H3
InChIKeyJYUUSZZMODAODC-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.73
Rot. Bonds4

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

2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone (PubChem CID 24810973) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
PubChem CID24810973
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
SMILESCc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C(C)(C)C
InChIInChI=1S/C21H27FN4O2/c1-15-13-18(23-26(15)21(2,3)4)20(28)25-11-9-24(10-12-25)14-19(27)16-5-7-17(22)8-6-16/h5-8,13H,9-12,14H2,1-4H3
InChIKeyJYUUSZZMODAODC-UHFFFAOYSA-N
XLogP2.73
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The IUPAC name of 2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone (CID 24810973) is 2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone.
What is the SMILES notation for 2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The canonical SMILES for 2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone is Cc1cc(C(=O)N2CCN(CC(=O)c3ccc(F)cc3)CC2)nn1C(C)(C)C.
What is the InChIKey of 2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
The InChIKey is JYUUSZZMODAODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-15-13-18(23-26(15)21(2,3)4)20(28)25-11-9-24(10-12-25)14-19(27)16-5-7-17(22)8-6-16/h5-8,13H,9-12,14H2,1-4H3.
What are the key properties of 2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone?
2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone has a molecular weight of 386.47 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-tert-butyl-5-methylpyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone is sourced from PubChem (CID 24810973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).