sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate

C13H11Cl2N2NaO2 — CID 130384589

IUPACsodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate
SMILESCc1ccc(Cl)c(C(=O)c2c(C)nn(C)c2[O-])c1Cl.[Na+]
InChIInChI=1S/C13H12Cl2N2O2.Na/c1-6-4-5-8(14)10(11(6)15)12(18)9-7(2)16-17(3)13(9)19;/h4-5,19H,1-3H3;/q;+1/p-1
InChIKeyOEVOERXYCSHDAU-UHFFFAOYSA-M
MW321.14 g/mol
LogP-0.35
Rot. Bonds2

About sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate

sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate (PubChem CID 130384589) has the molecular formula C13H11Cl2N2NaO2 and a molecular weight of 321.14 g/mol. Its IUPAC name is sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate.

Molecular Properties

Compound Namesodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate
PubChem CID130384589
Molecular FormulaC13H11Cl2N2NaO2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Namesodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate
SMILESCc1ccc(Cl)c(C(=O)c2c(C)nn(C)c2[O-])c1Cl.[Na+]
InChIInChI=1S/C13H12Cl2N2O2.Na/c1-6-4-5-8(14)10(11(6)15)12(18)9-7(2)16-17(3)13(9)19;/h4-5,19H,1-3H3;/q;+1/p-1
InChIKeyOEVOERXYCSHDAU-UHFFFAOYSA-M
XLogP-0.35
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate
CID 101291628
bis(6-chloro-2,3-dimethylphenyl)methanone
CID 139698463
4-chloro-1,3-dimethylpyrazol-5-olate
CID 147232015
(2,3,6-trichlorophenyl)-(2,4,6-trimethylphenyl)methanone
CID 172843385
2,6-dichloro-N-methoxy-N,3-dimethylbenzamide
CID 171368105
(3,4-dimethylphenyl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 113222403
(2,6-difluorophenyl)-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 113222399
ethyl 2,6-dichloro-3-methylbenzoate
CID 130783153
2,6-dichloro-3-methyl-N-pyrazol-1-ylbenzamide
CID 143746118
[4-(2-chlorobenzoyl)-1,3-dimethylpyrazol-5-yl] methyl carbonate
CID 12912180
2-bromo-1-(2,3-dichloro-6-methylphenyl)ethanone
CID 130822903
5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carboxylic acid
CID 61000631

Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate?
The IUPAC name of sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate (CID 130384589) is sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate.
What is the SMILES notation for sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate?
The canonical SMILES for sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate is Cc1ccc(Cl)c(C(=O)c2c(C)nn(C)c2[O-])c1Cl.[Na+].
What is the InChIKey of sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate?
The InChIKey is OEVOERXYCSHDAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12Cl2N2O2.Na/c1-6-4-5-8(14)10(11(6)15)12(18)9-7(2)16-17(3)13(9)19;/h4-5,19H,1-3H3;/q;+1/p-1.
What are the key properties of sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate?
sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate has a molecular weight of 321.14 g/mol, XLogP of -0.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2,6-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate is sourced from PubChem (CID 130384589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).