9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C26H28N4O2 — CID 139008258

IUPAC9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2C3CCC2CC(=O)NC3)cc1
InChIInChI=1S/C26H28N4O2/c1-3-18-8-10-19(11-9-18)25-22(16-29(28-25)23-7-5-4-6-17(23)2)26(32)30-20-12-13-21(30)15-27-24(31)14-20/h4-11,16,20-21H,3,12-15H2,1-2H3,(H,27,31)
InChIKeyNFDJMLSVEKENTL-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.90
Rot. Bonds4

About 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 139008258) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID139008258
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2C3CCC2CC(=O)NC3)cc1
InChIInChI=1S/C26H28N4O2/c1-3-18-8-10-19(11-9-18)25-22(16-29(28-25)23-7-5-4-6-17(23)2)26(32)30-20-12-13-21(30)15-27-24(31)14-20/h4-11,16,20-21H,3,12-15H2,1-2H3,(H,27,31)
InChIKeyNFDJMLSVEKENTL-UHFFFAOYSA-N
XLogP3.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 139008258) is 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is CCc1ccc(-c2nn(-c3ccccc3C)cc2C(=O)N2C3CCC2CC(=O)NC3)cc1.
What is the InChIKey of 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is NFDJMLSVEKENTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-3-18-8-10-19(11-9-18)25-22(16-29(28-25)23-7-5-4-6-17(23)2)26(32)30-20-12-13-21(30)15-27-24(31)14-20/h4-11,16,20-21H,3,12-15H2,1-2H3,(H,27,31).
What are the key properties of 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 428.54 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 139008258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).