2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C20H24N4O3 — CID 59828733

IUPAC2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3COC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H24N4O3/c1-11-18-16(7-20(2,3)8-17(18)25)24(23-11)13-4-5-14(19(21)26)15(6-13)22-12-9-27-10-12/h4-6,12,22H,7-10H2,1-3H3,(H2,21,26)
InChIKeyWLLHVZSWULYDEF-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.25
Rot. Bonds4

About 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 59828733) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID59828733
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(NC3COC3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H24N4O3/c1-11-18-16(7-20(2,3)8-17(18)25)24(23-11)13-4-5-14(19(21)26)15(6-13)22-12-9-27-10-12/h4-6,12,22H,7-10H2,1-3H3,(H2,21,26)
InChIKeyWLLHVZSWULYDEF-UHFFFAOYSA-N
XLogP2.25
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 59828733) is 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(NC3COC3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is WLLHVZSWULYDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-11-18-16(7-20(2,3)8-17(18)25)24(23-11)13-4-5-14(19(21)26)15(6-13)22-12-9-27-10-12/h4-6,12,22H,7-10H2,1-3H3,(H2,21,26).
What are the key properties of 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 368.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxetan-3-ylamino)-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 59828733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).