(Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one

C20H19N5O — CID 2825870

IUPAC(Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C(=C\N1CCCC1)c1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N5O/c26-19(16-9-3-1-4-10-16)18(15-24-13-7-8-14-24)20-21-22-23-25(20)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2/b18-15+
InChIKeyJNGGZHBKOUQKJZ-OBGWFSINSA-N
MW345.41 g/mol
LogP2.98
Rot. Bonds5

About (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one

(Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 2825870) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID2825870
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC Name(Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one
SMILESO=C(/C(=C\N1CCCC1)c1nnnn1-c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N5O/c26-19(16-9-3-1-4-10-16)18(15-24-13-7-8-14-24)20-21-22-23-25(20)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2/b18-15+
InChIKeyJNGGZHBKOUQKJZ-OBGWFSINSA-N
XLogP2.98
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one (CID 2825870) is (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one is O=C(/C(=C\N1CCCC1)c1nnnn1-c1ccccc1)c1ccccc1.
What is the InChIKey of (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is JNGGZHBKOUQKJZ-OBGWFSINSA-N. The full InChI is InChI=1S/C20H19N5O/c26-19(16-9-3-1-4-10-16)18(15-24-13-7-8-14-24)20-21-22-23-25(20)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2/b18-15+.
What are the key properties of (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one?
(Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 345.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-phenyl-2-(1-phenyltetrazol-5-yl)-3-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 2825870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).