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

C32H26ClN7O3 — CID 158832673

About (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-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-phenyl-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 158832673) has the molecular formula C32H26ClN7O3 and a molecular weight of 592.06 g/mol. Its IUPAC name is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-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-phenyl-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: 158832673
• Molecular Formula: C32H26ClN7O3
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.18
• IUPAC Name: (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-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(-c4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1
• InChI: InChI=1S/C32H26ClN7O3/c1-21(41)23-9-7-22(8-10-23)17-30(42)32-27-19-39(26-5-3-2-4-6-26)35-28(27)15-16-38(32)31(43)14-11-24-18-25(33)12-13-29(24)40-20-34-36-37-40/h2-14,18-20,32H,15-17H2,1H3/b14-11+
• InChIKey: NNPYSZMIGBNCQF-SDNWHVSQSA-N
• XLogP: 4.66
• TPSA: 115.87 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	4.66
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-phenyl-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-phenyl-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 158832673) is (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-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-phenyl-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-phenyl-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(-c4ccccc4)nc3CCN2C(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)cc1.

What is the InChIKey of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-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 NNPYSZMIGBNCQF-SDNWHVSQSA-N. The full InChI is InChI=1S/C32H26ClN7O3/c1-21(41)23-9-7-22(8-10-23)17-30(42)32-27-19-39(26-5-3-2-4-6-26)35-28(27)15-16-38(32)31(43)14-11-24-18-25(33)12-13-29(24)40-20-34-36-37-40/h2-14,18-20,32H,15-17H2,1H3/b14-11+.

What are the key properties of (E)-1-[4-[2-(4-acetylphenyl)acetyl]-2-phenyl-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-phenyl-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 592.06 g/mol, XLogP of 4.66, 8 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-phenyl-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 158832673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).