N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide

C20H25N3O2 — CID 46364388

IUPACN-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(=O)NCCC(C)C)cc2)c2c1C(=O)CCC2
InChIInChI=1S/C20H25N3O2/c1-13(2)11-12-21-20(25)15-7-9-16(10-8-15)23-17-5-4-6-18(24)19(17)14(3)22-23/h7-10,13H,4-6,11-12H2,1-3H3,(H,21,25)
InChIKeyXCHRVNFCRAIACP-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.48
Rot. Bonds5

About N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide

N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide (PubChem CID 46364388) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide
PubChem CID46364388
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC NameN-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide
SMILESCc1nn(-c2ccc(C(=O)NCCC(C)C)cc2)c2c1C(=O)CCC2
InChIInChI=1S/C20H25N3O2/c1-13(2)11-12-21-20(25)15-7-9-16(10-8-15)23-17-5-4-6-18(24)19(17)14(3)22-23/h7-10,13H,4-6,11-12H2,1-3H3,(H,21,25)
InChIKeyXCHRVNFCRAIACP-UHFFFAOYSA-N
XLogP3.48
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide?
The IUPAC name of N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide (CID 46364388) is N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide.
What is the SMILES notation for N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide?
The canonical SMILES for N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide is Cc1nn(-c2ccc(C(=O)NCCC(C)C)cc2)c2c1C(=O)CCC2.
What is the InChIKey of N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide?
The InChIKey is XCHRVNFCRAIACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-13(2)11-12-21-20(25)15-7-9-16(10-8-15)23-17-5-4-6-18(24)19(17)14(3)22-23/h7-10,13H,4-6,11-12H2,1-3H3,(H,21,25).
What are the key properties of N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide?
N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide has a molecular weight of 339.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide is sourced from PubChem (CID 46364388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).