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

C13H11Cl2N2NaO2 — CID 101291628

IUPACsodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate
SMILESCc1nn(C)c([O-])c1C(=O)c1ccc(Cl)c(C)c1Cl.[Na+]
InChIInChI=1S/C13H12Cl2N2O2.Na/c1-6-9(14)5-4-8(11(6)15)12(18)10-7(2)16-17(3)13(10)19;/h4-5,19H,1-3H3;/q;+1/p-1
InChIKeyUOQXZIVOXMQJIE-UHFFFAOYSA-M
MW321.14 g/mol
LogP-0.35
Rot. Bonds2

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

sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate (PubChem CID 101291628) has the molecular formula C13H11Cl2N2NaO2 and a molecular weight of 321.14 g/mol. Its IUPAC name is sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate.

Molecular Properties

Compound Namesodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate
PubChem CID101291628
Molecular FormulaC13H11Cl2N2NaO2
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Namesodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate
SMILESCc1nn(C)c([O-])c1C(=O)c1ccc(Cl)c(C)c1Cl.[Na+]
InChIInChI=1S/C13H12Cl2N2O2.Na/c1-6-9(14)5-4-8(11(6)15)12(18)10-7(2)16-17(3)13(10)19;/h4-5,19H,1-3H3;/q;+1/p-1
InChIKeyUOQXZIVOXMQJIE-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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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate?
The IUPAC name of sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate (CID 101291628) is sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate.
What is the SMILES notation for sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate?
The canonical SMILES for sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate is Cc1nn(C)c([O-])c1C(=O)c1ccc(Cl)c(C)c1Cl.[Na+].
What is the InChIKey of sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate?
The InChIKey is UOQXZIVOXMQJIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12Cl2N2O2.Na/c1-6-9(14)5-4-8(11(6)15)12(18)10-7(2)16-17(3)13(10)19;/h4-5,19H,1-3H3;/q;+1/p-1.
What are the key properties of sodium 4-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate?
sodium 4-(2,4-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-(2,4-dichloro-3-methylbenzoyl)-1,3-dimethylpyrazol-5-olate is sourced from PubChem (CID 101291628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).