3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one

C21H24ClN7O — CID 123561428

About 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 123561428) has the molecular formula C21H24ClN7O and a molecular weight of 425.92 g/mol. Its IUPAC name is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 123561428
• Molecular Formula: C21H24ClN7O
• Molecular Weight: 425.92 g/mol
• Exact Mass: 425.17
• IUPAC Name: 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one
• SMILES: Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCC(Cn3cccn3)CC2)n1
• InChI: InChI=1S/C21H24ClN7O/c1-16-24-26-29(25-16)15-19-13-20(22)5-3-18(19)4-6-21(30)27-11-7-17(8-12-27)14-28-10-2-9-23-28/h2-6,9-10,13,17H,7-8,11-12,14-15H2,1H3
• InChIKey: NOJFDRNOZYOLQD-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 81.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.92
LogP ≤ 5	2.83
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 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one (CID 123561428) is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCC(Cn3cccn3)CC2)n1.

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

The InChIKey is NOJFDRNOZYOLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN7O/c1-16-24-26-29(25-16)15-19-13-20(22)5-3-18(19)4-6-21(30)27-11-7-17(8-12-27)14-28-10-2-9-23-28/h2-6,9-10,13,17H,7-8,11-12,14-15H2,1H3.

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

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 425.92 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 123561428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).