1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione

C13H16N4O2 — CID 19588111

IUPAC1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)cc1C(=O)CC(=O)c1cn(C)nc1C
InChIInChI=1S/C13H16N4O2/c1-8-10(6-16(3)14-8)12(18)5-13(19)11-7-17(4)15-9(11)2/h6-7H,5H2,1-4H3
InChIKeyVRWXBRZDNDKQNC-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.23
Rot. Bonds4

About 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione

1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione (PubChem CID 19588111) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
PubChem CID19588111
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)cc1C(=O)CC(=O)c1cn(C)nc1C
InChIInChI=1S/C13H16N4O2/c1-8-10(6-16(3)14-8)12(18)5-13(19)11-7-17(4)15-9(11)2/h6-7H,5H2,1-4H3
InChIKeyVRWXBRZDNDKQNC-UHFFFAOYSA-N
XLogP1.23
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.23
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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Related Compounds

1-Methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 2765796
1-(1,3-Dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluoro-1,3-butanedione
CID 11345326
1-(4,5,6,7-Tetrahydropyrazolo[1,5-a]pyridin-3-yl)ethanone
CID 14435009
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluorobutane-1,3-dione
CID 17024719
1-(1,5-dimethyl-1H-pyrazol-4-yl)-4,4-difluorobutane-1,3-dione
CID 17024805
1-methyl-1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-4-one
CID 20146596
2-Methyl-2,5,6,7-tetrahydro-4H-indazol-4-one
CID 24853638
1-(1-Methyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-5-yl)-1,3-propanedione
CID 106758288
1,3-bis(1,5-dimethyl-1H-pyrazol-4-yl)propane-1,3-dione
CID 19588088
1-(1,3-Dimethyl-1H-pyrazol-4-yl)-4,4-difluoro-1,3-butanedione
CID 11148620
2-(Difluoromethyl)-2-[2-(1,3-dimethylpyrazol-4-yl)-2-oxoethyl]cyclobutan-1-one
CID 11276871
2-[2-(1,3-Dimethylpyrazol-4-yl)-2-oxoethyl]-2-(trifluoromethyl)cyclobutan-1-one
CID 11818166

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The IUPAC name of 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione (CID 19588111) is 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione is Cc1nn(C)cc1C(=O)CC(=O)c1cn(C)nc1C.
What is the InChIKey of 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The InChIKey is VRWXBRZDNDKQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-8-10(6-16(3)14-8)12(18)5-13(19)11-7-17(4)15-9(11)2/h6-7H,5H2,1-4H3.
What are the key properties of 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione has a molecular weight of 260.30 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 19588111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).