1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one

C18H16N4O2 — CID 850506

IUPAC1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one
SMILESCc1cccc(Oc2cc(-n3ncc4c3CCCC4=O)ncn2)c1
InChIInChI=1S/C18H16N4O2/c1-12-4-2-5-13(8-12)24-18-9-17(19-11-20-18)22-15-6-3-7-16(23)14(15)10-21-22/h2,4-5,8-11H,3,6-7H2,1H3
InChIKeyZOGAQBVEHAKSEE-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.28
Rot. Bonds3

About 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one

1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one (PubChem CID 850506) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one
PubChem CID850506
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one
SMILESCc1cccc(Oc2cc(-n3ncc4c3CCCC4=O)ncn2)c1
InChIInChI=1S/C18H16N4O2/c1-12-4-2-5-13(8-12)24-18-9-17(19-11-20-18)22-15-6-3-7-16(23)14(15)10-21-22/h2,4-5,8-11H,3,6-7H2,1H3
InChIKeyZOGAQBVEHAKSEE-UHFFFAOYSA-N
XLogP3.28
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one (CID 850506) is 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one is Cc1cccc(Oc2cc(-n3ncc4c3CCCC4=O)ncn2)c1.
What is the InChIKey of 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one?
The InChIKey is ZOGAQBVEHAKSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-12-4-2-5-13(8-12)24-18-9-17(19-11-20-18)22-15-6-3-7-16(23)14(15)10-21-22/h2,4-5,8-11H,3,6-7H2,1H3.
What are the key properties of 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one?
1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one has a molecular weight of 320.35 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-methylphenoxy)pyrimidin-4-yl]-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 850506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).