1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione

C14H18N4O4 — CID 90363398

IUPAC1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione
SMILESCc1[nH]n(C)c(=O)c1C(=O)CCC(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C14H18N4O4/c1-7-11(13(21)17(3)15-7)9(19)5-6-10(20)12-8(2)16-18(4)14(12)22/h15-16H,5-6H2,1-4H3
InChIKeyIDYOUAHMTNCLLU-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.20
Rot. Bonds5

About 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione

1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione (PubChem CID 90363398) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione
PubChem CID90363398
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione
SMILESCc1[nH]n(C)c(=O)c1C(=O)CCC(=O)c1c(C)[nH]n(C)c1=O
InChIInChI=1S/C14H18N4O4/c1-7-11(13(21)17(3)15-7)9(19)5-6-10(20)12-8(2)16-18(4)14(12)22/h15-16H,5-6H2,1-4H3
InChIKeyIDYOUAHMTNCLLU-UHFFFAOYSA-N
XLogP0.20
TPSA109.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione?
The IUPAC name of 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione (CID 90363398) is 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione is Cc1[nH]n(C)c(=O)c1C(=O)CCC(=O)c1c(C)[nH]n(C)c1=O.
What is the InChIKey of 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione?
The InChIKey is IDYOUAHMTNCLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-7-11(13(21)17(3)15-7)9(19)5-6-10(20)12-8(2)16-18(4)14(12)22/h15-16H,5-6H2,1-4H3.
What are the key properties of 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione?
1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione has a molecular weight of 306.32 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,5-dimethyl-3-oxo-1H-pyrazol-4-yl)butane-1,4-dione is sourced from PubChem (CID 90363398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).