3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one

C16H26N2O2 — CID 22732774

IUPAC3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)C1CC(=O)c2c(C(C)(C)C)nn(CCO)c2C1
InChIInChI=1S/C16H26N2O2/c1-10(2)11-8-12-14(13(20)9-11)15(16(3,4)5)17-18(12)6-7-19/h10-11,19H,6-9H2,1-5H3
InChIKeyPWEAAGYZXTUKKZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.57
Rot. Bonds3

About 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one

3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one (PubChem CID 22732774) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

Compound Name3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one
PubChem CID22732774
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one
SMILESCC(C)C1CC(=O)c2c(C(C)(C)C)nn(CCO)c2C1
InChIInChI=1S/C16H26N2O2/c1-10(2)11-8-12-14(13(20)9-11)15(16(3,4)5)17-18(12)6-7-19/h10-11,19H,6-9H2,1-5H3
InChIKeyPWEAAGYZXTUKKZ-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The IUPAC name of 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one (CID 22732774) is 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one.
What is the SMILES notation for 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The canonical SMILES for 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one is CC(C)C1CC(=O)c2c(C(C)(C)C)nn(CCO)c2C1.
What is the InChIKey of 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
The InChIKey is PWEAAGYZXTUKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-10(2)11-8-12-14(13(20)9-11)15(16(3,4)5)17-18(12)6-7-19/h10-11,19H,6-9H2,1-5H3.
What are the key properties of 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one?
3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 278.40 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-hydroxyethyl)-6-propan-2-yl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 22732774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).