(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

C27H25ClFN7O3 — CID 161194764

About (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (PubChem CID 161194764) has the molecular formula C27H25ClFN7O3 and a molecular weight of 549.99 g/mol. Its IUPAC name is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
• PubChem CID: 161194764
• Molecular Formula: C27H25ClFN7O3
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.17
• IUPAC Name: (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide
• SMILES: CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(C(C)=O)cc2)n1
• InChI: InChI=1S/C27H25ClFN7O3/c1-3-35-13-12-20(32-35)15-23(25(38)14-18-4-6-19(7-5-18)17(2)37)31-26(39)11-8-21-24(36-16-30-33-34-36)10-9-22(28)27(21)29/h4-13,16,23H,3,14-15H2,1-2H3,(H,31,39)/b11-8+/t23-/m0/s1
• InChIKey: QWXZMCRXCCNJPB-HDFUYHJRSA-N
• XLogP: 3.43
• TPSA: 124.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
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)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide (CID 161194764) is (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is CCn1ccc(C[C@H](NC(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)C(=O)Cc2ccc(C(C)=O)cc2)n1.

What is the InChIKey of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

The InChIKey is QWXZMCRXCCNJPB-HDFUYHJRSA-N. The full InChI is InChI=1S/C27H25ClFN7O3/c1-3-35-13-12-20(32-35)15-23(25(38)14-18-4-6-19(7-5-18)17(2)37)31-26(39)11-8-21-24(36-16-30-33-34-36)10-9-22(28)27(21)29/h4-13,16,23H,3,14-15H2,1-2H3,(H,31,39)/b11-8+/t23-/m0/s1.

What are the key properties of (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide?

(E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 549.99 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-4-(4-acetylphenyl)-1-(1-ethylpyrazol-3-yl)-3-oxobutan-2-yl]-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 161194764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).