(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one

C33H28ClN7O3 — CID 158832674

About (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one

(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (PubChem CID 158832674) has the molecular formula C33H28ClN7O3 and a molecular weight of 606.09 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• PubChem CID: 158832674
• Molecular Formula: C33H28ClN7O3
• Molecular Weight: 606.09 g/mol
• Exact Mass: 605.19
• IUPAC Name: (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one
• SMILES: CC(=O)c1ccc(CC(=O)C2c3cn(Cc4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C33H28ClN7O3/c1-22(42)25-9-7-23(8-10-25)17-31(43)33-28-20-39(19-24-5-3-2-4-6-24)36-29(28)15-16-40(33)32(44)14-11-26-18-27(34)12-13-30(26)41-21-35-37-38-41/h2-14,18,20-21,33H,15-17,19H2,1H3/b14-11+
• InChIKey: HKEMVZHLXNVPKD-SDNWHVSQSA-N
• XLogP: 4.71
• TPSA: 115.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.09
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one (CID 158832674) is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is CC(=O)c1ccc(CC(=O)C2c3cn(Cc4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

The InChIKey is HKEMVZHLXNVPKD-SDNWHVSQSA-N. The full InChI is InChI=1S/C33H28ClN7O3/c1-22(42)25-9-7-23(8-10-25)17-31(43)33-28-20-39(19-24-5-3-2-4-6-24)36-29(28)15-16-40(33)32(44)14-11-26-18-27(34)12-13-30(26)41-21-35-37-38-41/h2-14,18,20-21,33H,15-17,19H2,1H3/b14-11+.

What are the key properties of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one?

(E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one has a molecular weight of 606.09 g/mol, XLogP of 4.71, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-benzyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 158832674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).