(3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one

C44H35N5O — CID 155557816

IUPAC(3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CN(Cc2ccccc2)C/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C44H35N5O/c50-44-38(26-36-31-48(40-22-12-4-13-23-40)45-42(36)34-18-8-2-9-19-34)29-47(28-33-16-6-1-7-17-33)30-39(44)27-37-32-49(41-24-14-5-15-25-41)46-43(37)35-20-10-3-11-21-35/h1-27,31-32H,28-30H2/b38-26+,39-27+
InChIKeyAULDDCWBBUJKQU-FGGILOIWSA-N
MW649.80 g/mol
LogP8.94
Rot. Bonds8

About (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one

(3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one (PubChem CID 155557816) has the molecular formula C44H35N5O and a molecular weight of 649.80 g/mol. Its IUPAC name is (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one
PubChem CID155557816
Molecular FormulaC44H35N5O
Molecular Weight649.80 g/mol
Exact Mass649.28
IUPAC Name(3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CN(Cc2ccccc2)C/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C44H35N5O/c50-44-38(26-36-31-48(40-22-12-4-13-23-40)45-42(36)34-18-8-2-9-19-34)29-47(28-33-16-6-1-7-17-33)30-39(44)27-37-32-49(41-24-14-5-15-25-41)46-43(37)35-20-10-3-11-21-35/h1-27,31-32H,28-30H2/b38-26+,39-27+
InChIKeyAULDDCWBBUJKQU-FGGILOIWSA-N
XLogP8.94
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one (CID 155557816) is (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one is O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)CN(Cc2ccccc2)C/C1=C\c1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one?
The InChIKey is AULDDCWBBUJKQU-FGGILOIWSA-N. The full InChI is InChI=1S/C44H35N5O/c50-44-38(26-36-31-48(40-22-12-4-13-23-40)45-42(36)34-18-8-2-9-19-34)29-47(28-33-16-6-1-7-17-33)30-39(44)27-37-32-49(41-24-14-5-15-25-41)46-43(37)35-20-10-3-11-21-35/h1-27,31-32H,28-30H2/b38-26+,39-27+.
What are the key properties of (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one?
(3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one has a molecular weight of 649.80 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-benzyl-3,5-bis[(1,3-diphenylpyrazol-4-yl)methylidene]piperidin-4-one is sourced from PubChem (CID 155557816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).