4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one

C18H19FN4O2 — CID 2450594

IUPAC4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCNC(=O)C1
InChIInChI=1S/C18H19FN4O2/c1-12-16(7-8-18(25)22-10-9-20-17(24)11-22)13(2)23(21-12)15-5-3-14(19)4-6-15/h3-8H,9-11H2,1-2H3,(H,20,24)/b8-7+
InChIKeyFQMVVIHTSUWBHQ-BQYQJAHWSA-N
MW342.37 g/mol
LogP1.60
Rot. Bonds3

About 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one

4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one (PubChem CID 2450594) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one
PubChem CID2450594
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCNC(=O)C1
InChIInChI=1S/C18H19FN4O2/c1-12-16(7-8-18(25)22-10-9-20-17(24)11-22)13(2)23(21-12)15-5-3-14(19)4-6-15/h3-8H,9-11H2,1-2H3,(H,20,24)/b8-7+
InChIKeyFQMVVIHTSUWBHQ-BQYQJAHWSA-N
XLogP1.60
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one?
The IUPAC name of 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one (CID 2450594) is 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one.
What is the SMILES notation for 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one?
The canonical SMILES for 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one?
The InChIKey is FQMVVIHTSUWBHQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-12-16(7-8-18(25)22-10-9-20-17(24)11-22)13(2)23(21-12)15-5-3-14(19)4-6-15/h3-8H,9-11H2,1-2H3,(H,20,24)/b8-7+.
What are the key properties of 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one?
4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one has a molecular weight of 342.37 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazin-2-one is sourced from PubChem (CID 2450594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).