methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

C29H27ClN10O6S — CID 66850161

About methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate

methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (PubChem CID 66850161) has the molecular formula C29H27ClN10O6S and a molecular weight of 679.12 g/mol. Its IUPAC name is methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• PubChem CID: 66850161
• Molecular Formula: C29H27ClN10O6S
• Molecular Weight: 679.12 g/mol
• Exact Mass: 678.15
• IUPAC Name: methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cc(C(Cc3cc(S(C)(=O)=O)n(C)n3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1
• InChI: InChI=1S/C29H27ClN10O6S/c1-39-27(47(3,44)45)14-21(36-39)13-23(33-26(41)11-6-18-12-19(30)7-10-25(18)40-16-31-37-38-40)24-15-22(28(42)35-34-24)17-4-8-20(9-5-17)32-29(43)46-2/h4-12,14-16,23H,13H2,1-3H3,(H,32,43)(H,33,41)(H,35,42)/b11-6+
• InChIKey: FXMZOHTXIYVXAM-IZZDOVSWSA-N
• XLogP: 2.49
• TPSA: 208.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.12
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate (CID 66850161) is methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cc(C(Cc3cc(S(C)(=O)=O)n(C)n3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)n[nH]c2=O)cc1.

What is the InChIKey of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

The InChIKey is FXMZOHTXIYVXAM-IZZDOVSWSA-N. The full InChI is InChI=1S/C29H27ClN10O6S/c1-39-27(47(3,44)45)14-21(36-39)13-23(33-26(41)11-6-18-12-19(30)7-10-25(18)40-16-31-37-38-40)24-15-22(28(42)35-34-24)17-4-8-20(9-5-17)32-29(43)46-2/h4-12,14-16,23H,13H2,1-3H3,(H,32,43)(H,33,41)(H,35,42)/b11-6+.

What are the key properties of methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate?

methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate has a molecular weight of 679.12 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-[1-[[(E)-3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoyl]amino]-2-(1-methyl-5-methylsulfonylpyrazol-3-yl)ethyl]-6-oxo-1H-pyridazin-5-yl]phenyl]carbamate is sourced from PubChem (CID 66850161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).