[4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid

C29H25ClN10O5 — CID 66698447

About [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid

[4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid (PubChem CID 66698447) has the molecular formula C29H25ClN10O5 and a molecular weight of 629.04 g/mol. Its IUPAC name is [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid
• PubChem CID: 66698447
• Molecular Formula: C29H25ClN10O5
• Molecular Weight: 629.04 g/mol
• Exact Mass: 628.17
• IUPAC Name: [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(-c2cc(C(Cc3cc4n(n3)CCCO4)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C29H25ClN10O5/c30-19-5-8-25(40-16-31-37-38-40)18(12-19)4-9-26(41)33-23(13-21-14-27-39(36-21)10-1-11-45-27)24-15-22(28(42)35-34-24)17-2-6-20(7-3-17)32-29(43)44/h2-9,12,14-16,23,32H,1,10-11,13H2,(H,33,41)(H,35,42)(H,43,44)
• InChIKey: ZSYNBVWXPWGAJA-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 194.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.04
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?

The IUPAC name of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid (CID 66698447) is [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid.

What is the SMILES notation for [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?

The canonical SMILES for [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid is O=C(O)Nc1ccc(-c2cc(C(Cc3cc4n(n3)CCCO4)NC(=O)C=Cc3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?

The InChIKey is ZSYNBVWXPWGAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN10O5/c30-19-5-8-25(40-16-31-37-38-40)18(12-19)4-9-26(41)33-23(13-21-14-27-39(36-21)10-1-11-45-27)24-15-22(28(42)35-34-24)17-2-6-20(7-3-17)32-29(43)44/h2-9,12,14-16,23,32H,1,10-11,13H2,(H,33,41)(H,35,42)(H,43,44).

What are the key properties of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?

[4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid has a molecular weight of 629.04 g/mol, XLogP of 3.25, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 66698447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).