1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

C26H30FN5O2 — CID 133067782

IUPAC1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(C)CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)Cc2ccccc21
InChIInChI=1S/C26H30FN5O2/c1-19(33)32-14-6-13-29(2)15-16-31(18-21-7-4-5-8-24(21)32)26(34)23-17-25(30(3)28-23)20-9-11-22(27)12-10-20/h4-5,7-12,17H,6,13-16,18H2,1-3H3
InChIKeyIPZQIGIQAIRUQM-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.56
Rot. Bonds2

About 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone

1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (PubChem CID 133067782) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
PubChem CID133067782
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
SMILESCC(=O)N1CCCN(C)CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)Cc2ccccc21
InChIInChI=1S/C26H30FN5O2/c1-19(33)32-14-6-13-29(2)15-16-31(18-21-7-4-5-8-24(21)32)26(34)23-17-25(30(3)28-23)20-9-11-22(27)12-10-20/h4-5,7-12,17H,6,13-16,18H2,1-3H3
InChIKeyIPZQIGIQAIRUQM-UHFFFAOYSA-N
XLogP3.56
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone with MolForge

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Related Compounds

1-[9-[5-(3-methoxyphenyl)-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068032
[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 110299520
1-[9-[4-[(4-fluorophenoxy)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133067815
1-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-2,3-dihydroquinolin-4-one
CID 110618375
7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]methanone
CID 110616137
2,3-dihydroindol-1-yl-(1-methyl-5-phenylpyrazol-3-yl)methanone
CID 110336182
(4-methylpiperazin-1-yl)-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methanone
CID 110336479
1-[9-[1-(2-methoxyethyl)benzimidazole-5-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133068348
1-[9-[2-[(4-chlorophenyl)methyl]indazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133072012
1-[4-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110336273
1-[9-(2-chloro-5-pyrrolidin-1-ylbenzoyl)-6-[(4-fluorophenyl)methyl]-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133069910
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(2-methylimidazol-1-yl)propan-1-one
CID 133067889

Frequently Asked Questions

What is the IUPAC name of 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The IUPAC name of 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone (CID 133067782) is 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone.
What is the SMILES notation for 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The canonical SMILES for 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is CC(=O)N1CCCN(C)CCN(C(=O)c2cc(-c3ccc(F)cc3)n(C)n2)Cc2ccccc21.
What is the InChIKey of 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
The InChIKey is IPZQIGIQAIRUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-19(33)32-14-6-13-29(2)15-16-31(18-21-7-4-5-8-24(21)32)26(34)23-17-25(30(3)28-23)20-9-11-22(27)12-10-20/h4-5,7-12,17H,6,13-16,18H2,1-3H3.
What are the key properties of 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone?
1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone has a molecular weight of 463.56 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[5-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone is sourced from PubChem (CID 133067782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).