[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

C21H21N3O3 — CID 71894387

IUPAC[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(COC(=O)c3cc4c([nH]c3=O)CCC4)cc2)n1
InChIInChI=1S/C21H21N3O3/c1-13-10-14(2)24(23-13)17-8-6-15(7-9-17)12-27-21(26)18-11-16-4-3-5-19(16)22-20(18)25/h6-11H,3-5,12H2,1-2H3,(H,22,25)
InChIKeyOQYOCDDSBWMCRP-UHFFFAOYSA-N
MW363.42 g/mol
LogP3.02
Rot. Bonds4

About [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate

[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (PubChem CID 71894387) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
PubChem CID71894387
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate
SMILESCc1cc(C)n(-c2ccc(COC(=O)c3cc4c([nH]c3=O)CCC4)cc2)n1
InChIInChI=1S/C21H21N3O3/c1-13-10-14(2)24(23-13)17-8-6-15(7-9-17)12-27-21(26)18-11-16-4-3-5-19(16)22-20(18)25/h6-11H,3-5,12H2,1-2H3,(H,22,25)
InChIKeyOQYOCDDSBWMCRP-UHFFFAOYSA-N
XLogP3.02
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The IUPAC name of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate (CID 71894387) is [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate.
What is the SMILES notation for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The canonical SMILES for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is Cc1cc(C)n(-c2ccc(COC(=O)c3cc4c([nH]c3=O)CCC4)cc2)n1.
What is the InChIKey of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
The InChIKey is OQYOCDDSBWMCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-13-10-14(2)24(23-13)17-8-6-15(7-9-17)12-27-21(26)18-11-16-4-3-5-19(16)22-20(18)25/h6-11H,3-5,12H2,1-2H3,(H,22,25).
What are the key properties of [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate?
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate has a molecular weight of 363.42 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxylate is sourced from PubChem (CID 71894387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).