1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione

C11H12N4O2 — CID 19616403

IUPAC1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione
SMILESCn1nccc1C(=O)CC(=O)c1ccnn1C
InChIInChI=1S/C11H12N4O2/c1-14-8(3-5-12-14)10(16)7-11(17)9-4-6-13-15(9)2/h3-6H,7H2,1-2H3
InChIKeyZXXSGKVVNSJBPN-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.61
Rot. Bonds4

About 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione

1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione (PubChem CID 19616403) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione
PubChem CID19616403
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione
SMILESCn1nccc1C(=O)CC(=O)c1ccnn1C
InChIInChI=1S/C11H12N4O2/c1-14-8(3-5-12-14)10(16)7-11(17)9-4-6-13-15(9)2/h3-6H,7H2,1-2H3
InChIKeyZXXSGKVVNSJBPN-UHFFFAOYSA-N
XLogP0.61
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione (CID 19616403) is 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione is Cn1nccc1C(=O)CC(=O)c1ccnn1C.
What is the InChIKey of 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione?
The InChIKey is ZXXSGKVVNSJBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c1-14-8(3-5-12-14)10(16)7-11(17)9-4-6-13-15(9)2/h3-6H,7H2,1-2H3.
What are the key properties of 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione?
1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione has a molecular weight of 232.24 g/mol, XLogP of 0.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-methylpyrazol-3-yl)propane-1,3-dione is sourced from PubChem (CID 19616403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).