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

C13H15ClN4O2 — CID 19588271

IUPAC2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)cc1C(=O)C(Cl)C(=O)c1cn(C)nc1C
InChIInChI=1S/C13H15ClN4O2/c1-7-9(5-17(3)15-7)12(19)11(14)13(20)10-6-18(4)16-8(10)2/h5-6,11H,1-4H3
InChIKeyWEMAZESPUFUTDS-UHFFFAOYSA-N
MW294.74 g/mol
LogP1.44
Rot. Bonds4

About 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione

2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione (PubChem CID 19588271) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
PubChem CID19588271
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC Name2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione
SMILESCc1nn(C)cc1C(=O)C(Cl)C(=O)c1cn(C)nc1C
InChIInChI=1S/C13H15ClN4O2/c1-7-9(5-17(3)15-7)12(19)11(14)13(20)10-6-18(4)16-8(10)2/h5-6,11H,1-4H3
InChIKeyWEMAZESPUFUTDS-UHFFFAOYSA-N
XLogP1.44
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
1-(1,3-dimethylpyrazol-4-yl)-2,2-difluoropropan-1-one
CID 130634206
1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one
CID 102802822
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
N-(4-chloro-3-methylbutan-2-yl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802412
N-(2-hydroxypropyl)-N,1,3-trimethylpyrazole-4-carboxamide
CID 103747215
1-(1,3-dimethylpyrazol-4-yl)-2-(1-methyltriazol-4-yl)ethanone
CID 107063008
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 103791188
(3,5-dimethylphenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802657
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
3-(1,3-dimethylpyrazol-4-yl)-3-oxo-2-thiophen-2-ylpropanenitrile
CID 102801630

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The IUPAC name of 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione (CID 19588271) is 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione.
What is the SMILES notation for 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The canonical SMILES for 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione is Cc1nn(C)cc1C(=O)C(Cl)C(=O)c1cn(C)nc1C.
What is the InChIKey of 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
The InChIKey is WEMAZESPUFUTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-7-9(5-17(3)15-7)12(19)11(14)13(20)10-6-18(4)16-8(10)2/h5-6,11H,1-4H3.
What are the key properties of 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione?
2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione has a molecular weight of 294.74 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-bis(1,3-dimethylpyrazol-4-yl)propane-1,3-dione is sourced from PubChem (CID 19588271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).