1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone

C19H21N7O2 — CID 135114354

About 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone

1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone (PubChem CID 135114354) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
• PubChem CID: 135114354
• Molecular Formula: C19H21N7O2
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.18
• IUPAC Name: 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone
• SMILES: Cc1nnnn1-c1ccc(CC(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1
• InChI: InChI=1S/C19H21N7O2/c1-13-22-23-24-26(13)17-4-2-14(3-5-17)8-19(28)25-11-15(18(27)12-25)9-16-10-20-6-7-21-16/h2-7,10,15,18,27H,8-9,11-12H2,1H3/t15-,18-/m1/s1
• InChIKey: XCNJMCISFVIQIF-CRAIPNDOSA-N
• XLogP: 0.37
• TPSA: 109.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?

The IUPAC name of 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone (CID 135114354) is 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone.

What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?

The canonical SMILES for 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone is Cc1nnnn1-c1ccc(CC(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1.

What is the InChIKey of 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?

The InChIKey is XCNJMCISFVIQIF-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-13-22-23-24-26(13)17-4-2-14(3-5-17)8-19(28)25-11-15(18(27)12-25)9-16-10-20-6-7-21-16/h2-7,10,15,18,27H,8-9,11-12H2,1H3/t15-,18-/m1/s1.

What are the key properties of 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone?

1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone has a molecular weight of 379.42 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]-2-[4-(5-methyltetrazol-1-yl)phenyl]ethanone is sourced from PubChem (CID 135114354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).