[4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(5-methoxy-1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid

C28H25ClN10O5 — CID 66698609

About [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(5-methoxy-1-methylpyrazol-3-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-(5-methoxy-1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid (PubChem CID 66698609) has the molecular formula C28H25ClN10O5 and a molecular weight of 617.03 g/mol. Its IUPAC name is [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(5-methoxy-1-methylpyrazol-3-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-(5-methoxy-1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid
• PubChem CID: 66698609
• Molecular Formula: C28H25ClN10O5
• Molecular Weight: 617.03 g/mol
• Exact Mass: 616.17
• IUPAC Name: [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(5-methoxy-1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid
• SMILES: COc1cc(CC(NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2cc(-c3ccc(NC(=O)O)cc3)c(=O)[nH]n2)nn1C
• InChI: InChI=1S/C28H25ClN10O5/c1-38-26(44-2)13-20(35-38)12-22(23-14-21(27(41)34-33-23)16-3-7-19(8-4-16)31-28(42)43)32-25(40)10-5-17-11-18(29)6-9-24(17)39-15-30-36-37-39/h3-11,13-15,22,31H,12H2,1-2H3,(H,32,40)(H,34,41)(H,42,43)
• InChIKey: NMXLQDHPPOZACG-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 194.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.03
LogP ≤ 5	3.01
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-(5-methoxy-1-methylpyrazol-3-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-(5-methoxy-1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid (CID 66698609) is [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(5-methoxy-1-methylpyrazol-3-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-(5-methoxy-1-methylpyrazol-3-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-(5-methoxy-1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid is COc1cc(CC(NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2cc(-c3ccc(NC(=O)O)cc3)c(=O)[nH]n2)nn1C.

What is the InChIKey of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(5-methoxy-1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid?

The InChIKey is NMXLQDHPPOZACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN10O5/c1-38-26(44-2)13-20(35-38)12-22(23-14-21(27(41)34-33-23)16-3-7-19(8-4-16)31-28(42)43)32-25(40)10-5-17-11-18(29)6-9-24(17)39-15-30-36-37-39/h3-11,13-15,22,31H,12H2,1-2H3,(H,32,40)(H,34,41)(H,42,43).

What are the key properties of [4-[3-[1-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-2-(5-methoxy-1-methylpyrazol-3-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-(5-methoxy-1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid has a molecular weight of 617.03 g/mol, XLogP of 3.01, 10 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-(5-methoxy-1-methylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamic acid is sourced from PubChem (CID 66698609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).