3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

C16H18N2O2 — CID 705635

IUPAC3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCOc1ccc(-c2n[nH]c3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C16H18N2O2/c1-16(2)8-12-14(13(19)9-16)15(18-17-12)10-4-6-11(20-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyMDJWVWVIIJJUKE-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.24
Rot. Bonds2

About 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one

3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (PubChem CID 705635) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
PubChem CID705635
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one
SMILESCOc1ccc(-c2n[nH]c3c2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C16H18N2O2/c1-16(2)8-12-14(13(19)9-16)15(18-17-12)10-4-6-11(20-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,18)
InChIKeyMDJWVWVIIJJUKE-UHFFFAOYSA-N
XLogP3.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The IUPAC name of 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one (CID 705635) is 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one.
What is the SMILES notation for 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The canonical SMILES for 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is COc1ccc(-c2n[nH]c3c2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
The InChIKey is MDJWVWVIIJJUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-16(2)8-12-14(13(19)9-16)15(18-17-12)10-4-6-11(20-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one?
3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one has a molecular weight of 270.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-1H-indazol-4-one is sourced from PubChem (CID 705635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).