6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride

C14H13Cl3N2O — CID 18317678

IUPAC6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride
SMILESCc1[nH]nc2c1C(=O)CC(c1cc(Cl)ccc1Cl)C2.Cl
InChIInChI=1S/C14H12Cl2N2O.ClH/c1-7-14-12(18-17-7)4-8(5-13(14)19)10-6-9(15)2-3-11(10)16;/h2-3,6,8H,4-5H2,1H3,(H,17,18);1H
InChIKeyUGXHQXTUNRRHOA-UHFFFAOYSA-N
MW331.63 g/mol
LogP4.36
Rot. Bonds1

About 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride

6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride (PubChem CID 18317678) has the molecular formula C14H13Cl3N2O and a molecular weight of 331.63 g/mol. Its IUPAC name is 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride.

Molecular Properties

Compound Name6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride
PubChem CID18317678
Molecular FormulaC14H13Cl3N2O
Molecular Weight331.63 g/mol
Exact Mass330.01
IUPAC Name6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride
SMILESCc1[nH]nc2c1C(=O)CC(c1cc(Cl)ccc1Cl)C2.Cl
InChIInChI=1S/C14H12Cl2N2O.ClH/c1-7-14-12(18-17-7)4-8(5-13(14)19)10-6-9(15)2-3-11(10)16;/h2-3,6,8H,4-5H2,1H3,(H,17,18);1H
InChIKeyUGXHQXTUNRRHOA-UHFFFAOYSA-N
XLogP4.36
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.63
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride?
The IUPAC name of 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride (CID 18317678) is 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride.
What is the SMILES notation for 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride?
The canonical SMILES for 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride is Cc1[nH]nc2c1C(=O)CC(c1cc(Cl)ccc1Cl)C2.Cl.
What is the InChIKey of 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride?
The InChIKey is UGXHQXTUNRRHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O.ClH/c1-7-14-12(18-17-7)4-8(5-13(14)19)10-6-9(15)2-3-11(10)16;/h2-3,6,8H,4-5H2,1H3,(H,17,18);1H.
What are the key properties of 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride?
6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride has a molecular weight of 331.63 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dichlorophenyl)-3-methyl-2,5,6,7-tetrahydroindazol-4-one;hydrochloride is sourced from PubChem (CID 18317678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).