N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide

C21H23N3O2 — CID 146777460

IUPACN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide
SMILESCC1=CC(C)=C(CNC(=O)c2cccc(-c3ccnn3C)c2C)C(=O)C1
InChIInChI=1S/C21H23N3O2/c1-13-10-14(2)18(20(25)11-13)12-22-21(26)17-7-5-6-16(15(17)3)19-8-9-23-24(19)4/h5-10H,11-12H2,1-4H3,(H,22,26)
InChIKeyRSZRJUHLSBXJRD-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.36
Rot. Bonds4

About N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide

N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide (PubChem CID 146777460) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide
PubChem CID146777460
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide
SMILESCC1=CC(C)=C(CNC(=O)c2cccc(-c3ccnn3C)c2C)C(=O)C1
InChIInChI=1S/C21H23N3O2/c1-13-10-14(2)18(20(25)11-13)12-22-21(26)17-7-5-6-16(15(17)3)19-8-9-23-24(19)4/h5-10H,11-12H2,1-4H3,(H,22,26)
InChIKeyRSZRJUHLSBXJRD-UHFFFAOYSA-N
XLogP3.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide?
The IUPAC name of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide (CID 146777460) is N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide?
The canonical SMILES for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide is CC1=CC(C)=C(CNC(=O)c2cccc(-c3ccnn3C)c2C)C(=O)C1.
What is the InChIKey of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide?
The InChIKey is RSZRJUHLSBXJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-13-10-14(2)18(20(25)11-13)12-22-21(26)17-7-5-6-16(15(17)3)19-8-9-23-24(19)4/h5-10H,11-12H2,1-4H3,(H,22,26).
What are the key properties of N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide?
N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide has a molecular weight of 349.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethyl-6-oxocyclohexa-1,3-dien-1-yl)methyl]-2-methyl-3-(2-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 146777460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).