3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one

C20H20ClN5O — CID 43903714

IUPAC3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2nc(Nc3ccc(Cl)cc3)c3c2CC(C)CC3=O)n1
InChIInChI=1S/C20H20ClN5O/c1-11-8-16-18(17(27)9-11)19(24-15-6-4-14(21)5-7-15)25-26(16)20-22-12(2)10-13(3)23-20/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)
InChIKeyZORTVPBHRLBTPW-UHFFFAOYSA-N
MW381.87 g/mol
LogP4.44
Rot. Bonds3

About 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one

3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 43903714) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
PubChem CID43903714
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one
SMILESCc1cc(C)nc(-n2nc(Nc3ccc(Cl)cc3)c3c2CC(C)CC3=O)n1
InChIInChI=1S/C20H20ClN5O/c1-11-8-16-18(17(27)9-11)19(24-15-6-4-14(21)5-7-15)25-26(16)20-22-12(2)10-13(3)23-20/h4-7,10-11H,8-9H2,1-3H3,(H,24,25)
InChIKeyZORTVPBHRLBTPW-UHFFFAOYSA-N
XLogP4.44
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one (CID 43903714) is 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one is Cc1cc(C)nc(-n2nc(Nc3ccc(Cl)cc3)c3c2CC(C)CC3=O)n1.
What is the InChIKey of 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ZORTVPBHRLBTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-11-8-16-18(17(27)9-11)19(24-15-6-4-14(21)5-7-15)25-26(16)20-22-12(2)10-13(3)23-20/h4-7,10-11H,8-9H2,1-3H3,(H,24,25).
What are the key properties of 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one?
3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 381.87 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloroanilino)-1-(4,6-dimethylpyrimidin-2-yl)-6-methyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 43903714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).