2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

C24H26N4O3 — CID 66952999

IUPAC2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(Nc3ccc(CO)cc3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H26N4O3/c1-14-22-20(11-24(2,3)12-21(22)30)28(27-14)17-8-9-18(23(25)31)19(10-17)26-16-6-4-15(13-29)5-7-16/h4-10,26,29H,11-13H2,1-3H3,(H2,25,31)
InChIKeyQXJIPNFZWMXXIK-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.67
Rot. Bonds5

About 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide

2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (PubChem CID 66952999) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
PubChem CID66952999
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(N)=O)c(Nc3ccc(CO)cc3)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H26N4O3/c1-14-22-20(11-24(2,3)12-21(22)30)28(27-14)17-8-9-18(23(25)31)19(10-17)26-16-6-4-15(13-29)5-7-16/h4-10,26,29H,11-13H2,1-3H3,(H2,25,31)
InChIKeyQXJIPNFZWMXXIK-UHFFFAOYSA-N
XLogP3.67
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The IUPAC name of 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide (CID 66952999) is 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The canonical SMILES for 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is Cc1nn(-c2ccc(C(N)=O)c(Nc3ccc(CO)cc3)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
The InChIKey is QXJIPNFZWMXXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-14-22-20(11-24(2,3)12-21(22)30)28(27-14)17-8-9-18(23(25)31)19(10-17)26-16-6-4-15(13-29)5-7-16/h4-10,26,29H,11-13H2,1-3H3,(H2,25,31).
What are the key properties of 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide?
2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide has a molecular weight of 418.50 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)anilino]-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzamide is sourced from PubChem (CID 66952999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).