(E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

C25H28F3N7O — CID 138632104

About (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 138632104) has the molecular formula C25H28F3N7O and a molecular weight of 499.54 g/mol. Its IUPAC name is (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 138632104
• Molecular Formula: C25H28F3N7O
• Molecular Weight: 499.54 g/mol
• Exact Mass: 499.23
• IUPAC Name: (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(C3=NN=C(C4CCC4)C3)CC2)n1
• InChI: InChI=1S/C25H28F3N7O/c1-16-29-33-35(32-16)15-20-13-21(25(26,27)28)7-5-17(20)6-8-24(36)34-11-9-19(10-12-34)23-14-22(30-31-23)18-3-2-4-18/h5-8,13,18-19H,2-4,9-12,14-15H2,1H3/b8-6+
• InChIKey: DCJSEHAXPBWSNE-SOFGYWHQSA-N
• XLogP: 4.30
• TPSA: 88.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.54
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 138632104) is (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is Cc1nnn(Cc2cc(C(F)(F)F)ccc2/C=C/C(=O)N2CCC(C3=NN=C(C4CCC4)C3)CC2)n1.

What is the InChIKey of (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is DCJSEHAXPBWSNE-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H28F3N7O/c1-16-29-33-35(32-16)15-20-13-21(25(26,27)28)7-5-17(20)6-8-24(36)34-11-9-19(10-12-34)23-14-22(30-31-23)18-3-2-4-18/h5-8,13,18-19H,2-4,9-12,14-15H2,1H3/b8-6+.

What are the key properties of (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one?

(E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 499.54 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-(5-cyclobutyl-4H-pyrazol-3-yl)piperidin-1-yl]-3-[2-[(5-methyltetrazol-2-yl)methyl]-4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 138632104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).