N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide

C20H25N3O — CID 23723540

IUPACN-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
SMILESC=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1
InChIInChI=1S/C20H25N3O/c1-5-6-19(24)22-17-11-20(3,4)12-18-16(17)13-21-23(18)15-9-7-14(2)8-10-15/h5,7-10,13,17H,1,6,11-12H2,2-4H3,(H,22,24)
InChIKeyYTPLZQALSQUYTR-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.89
Rot. Bonds4

About N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide

N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide (PubChem CID 23723540) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
PubChem CID23723540
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC NameN-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide
SMILESC=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1
InChIInChI=1S/C20H25N3O/c1-5-6-19(24)22-17-11-20(3,4)12-18-16(17)13-21-23(18)15-9-7-14(2)8-10-15/h5,7-10,13,17H,1,6,11-12H2,2-4H3,(H,22,24)
InChIKeyYTPLZQALSQUYTR-UHFFFAOYSA-N
XLogP3.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide?
The IUPAC name of N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide (CID 23723540) is N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide.
What is the SMILES notation for N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide?
The canonical SMILES for N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide is C=CCC(=O)NC1CC(C)(C)Cc2c1cnn2-c1ccc(C)cc1.
What is the InChIKey of N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide?
The InChIKey is YTPLZQALSQUYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-5-6-19(24)22-17-11-20(3,4)12-18-16(17)13-21-23(18)15-9-7-14(2)8-10-15/h5,7-10,13,17H,1,6,11-12H2,2-4H3,(H,22,24).
What are the key properties of N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide?
N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide has a molecular weight of 323.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dimethyl-1-(4-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]but-3-enamide is sourced from PubChem (CID 23723540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).