(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide

C22H20FN7O2S — CID 69205482

About (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide

(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide (PubChem CID 69205482) has the molecular formula C22H20FN7O2S and a molecular weight of 465.51 g/mol. Its IUPAC name is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
• PubChem CID: 69205482
• Molecular Formula: C22H20FN7O2S
• Molecular Weight: 465.51 g/mol
• Exact Mass: 465.14
• IUPAC Name: (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide
• SMILES: Cn1nnnc1S(=O)Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(F)cc2)cc1
• InChI: InChI=1S/C22H20FN7O2S/c1-29-21(16-5-8-18(23)9-6-16)17(13-24-29)7-12-20(31)25-19-10-3-15(4-11-19)14-33(32)22-26-27-28-30(22)2/h3-13H,14H2,1-2H3,(H,25,31)/b12-7+
• InChIKey: XSIMVEXNIXDHSL-KPKJPENVSA-N
• XLogP: 2.71
• TPSA: 107.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.51
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide (CID 69205482) is (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide is Cn1nnnc1S(=O)Cc1ccc(NC(=O)/C=C/c2cnn(C)c2-c2ccc(F)cc2)cc1.

What is the InChIKey of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide?

The InChIKey is XSIMVEXNIXDHSL-KPKJPENVSA-N. The full InChI is InChI=1S/C22H20FN7O2S/c1-29-21(16-5-8-18(23)9-6-16)17(13-24-29)7-12-20(31)25-19-10-3-15(4-11-19)14-33(32)22-26-27-28-30(22)2/h3-13H,14H2,1-2H3,(H,25,31)/b12-7+.

What are the key properties of (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide?

(E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide has a molecular weight of 465.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-(4-fluorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(1-methyltetrazol-5-yl)sulfinylmethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 69205482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).