(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione

C14H16N4O2 — CID 5412984

IUPAC(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione
SMILESCc1cc(C)n(C(=O)/C=C\C(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C14H16N4O2/c1-9-7-11(3)17(15-9)13(19)5-6-14(20)18-12(4)8-10(2)16-18/h5-8H,1-4H3/b6-5-
InChIKeyTXUYUWUEUSYNSC-WAYWQWQTSA-N
MW272.31 g/mol
LogP1.85
Rot. Bonds2

About (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione

(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione (PubChem CID 5412984) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione.

Molecular Properties

Compound Name(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione
PubChem CID5412984
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione
SMILESCc1cc(C)n(C(=O)/C=C\C(=O)n2nc(C)cc2C)n1
InChIInChI=1S/C14H16N4O2/c1-9-7-11(3)17(15-9)13(19)5-6-14(20)18-12(4)8-10(2)16-18/h5-8H,1-4H3/b6-5-
InChIKeyTXUYUWUEUSYNSC-WAYWQWQTSA-N
XLogP1.85
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione?
The IUPAC name of (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione (CID 5412984) is (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione.
What is the SMILES notation for (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione?
The canonical SMILES for (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione is Cc1cc(C)n(C(=O)/C=C\C(=O)n2nc(C)cc2C)n1.
What is the InChIKey of (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione?
The InChIKey is TXUYUWUEUSYNSC-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-9-7-11(3)17(15-9)13(19)5-6-14(20)18-12(4)8-10(2)16-18/h5-8H,1-4H3/b6-5-.
What are the key properties of (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione?
(Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione has a molecular weight of 272.31 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1,4-bis(3,5-dimethylpyrazol-1-yl)but-2-ene-1,4-dione is sourced from PubChem (CID 5412984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).