1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C21H21N3O2 — CID 121435099

IUPAC1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(OC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1)c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-15(16-8-4-2-5-9-16)26-21(25)24-13-12-19-18(14-24)20(23-22-19)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,22,23)
InChIKeyZQZATAFXTZHGDO-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.33
Rot. Bonds3

About 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121435099) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121435099
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(OC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1)c1ccccc1
InChIInChI=1S/C21H21N3O2/c1-15(16-8-4-2-5-9-16)26-21(25)24-13-12-19-18(14-24)20(23-22-19)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,22,23)
InChIKeyZQZATAFXTZHGDO-UHFFFAOYSA-N
XLogP4.33
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 121435099) is 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(OC(=O)N1CCc2[nH]nc(-c3ccccc3)c2C1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is ZQZATAFXTZHGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15(16-8-4-2-5-9-16)26-21(25)24-13-12-19-18(14-24)20(23-22-19)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,22,23).
What are the key properties of 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3-phenyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121435099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).