5-chloro-2-propan-2-yl-1H-indazol-3-one

C10H11ClN2O — CID 83805421

IUPAC5-chloro-2-propan-2-yl-1H-indazol-3-one
SMILESCC(C)n1[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C10H11ClN2O/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-13/h3-6,12H,1-2H3
InChIKeyMZUPCUCARLFBHW-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.56
Rot. Bonds1

About 5-chloro-2-propan-2-yl-1H-indazol-3-one

5-chloro-2-propan-2-yl-1H-indazol-3-one (PubChem CID 83805421) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 5-chloro-2-propan-2-yl-1H-indazol-3-one.

Molecular Properties

Compound Name5-chloro-2-propan-2-yl-1H-indazol-3-one
PubChem CID83805421
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name5-chloro-2-propan-2-yl-1H-indazol-3-one
SMILESCC(C)n1[nH]c2ccc(Cl)cc2c1=O
InChIInChI=1S/C10H11ClN2O/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-13/h3-6,12H,1-2H3
InChIKeyMZUPCUCARLFBHW-UHFFFAOYSA-N
XLogP2.56
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-propan-2-yl-1H-indazol-3-one?
The IUPAC name of 5-chloro-2-propan-2-yl-1H-indazol-3-one (CID 83805421) is 5-chloro-2-propan-2-yl-1H-indazol-3-one.
What is the SMILES notation for 5-chloro-2-propan-2-yl-1H-indazol-3-one?
The canonical SMILES for 5-chloro-2-propan-2-yl-1H-indazol-3-one is CC(C)n1[nH]c2ccc(Cl)cc2c1=O.
What is the InChIKey of 5-chloro-2-propan-2-yl-1H-indazol-3-one?
The InChIKey is MZUPCUCARLFBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-6(2)13-10(14)8-5-7(11)3-4-9(8)12-13/h3-6,12H,1-2H3.
What are the key properties of 5-chloro-2-propan-2-yl-1H-indazol-3-one?
5-chloro-2-propan-2-yl-1H-indazol-3-one has a molecular weight of 210.66 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-propan-2-yl-1H-indazol-3-one is sourced from PubChem (CID 83805421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).