3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C27H29ClN8O — CID 154065467

About 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 154065467) has the molecular formula C27H29ClN8O and a molecular weight of 517.04 g/mol. Its IUPAC name is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 154065467
• Molecular Formula: C27H29ClN8O
• Molecular Weight: 517.04 g/mol
• Exact Mass: 516.22
• IUPAC Name: 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
• SMILES: Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(Cc3cc(-c4ccccc4)nn3C)CC2)n1
• InChI: InChI=1S/C27H29ClN8O/c1-20-29-32-36(30-20)18-23-16-24(28)10-8-21(23)9-11-27(37)35-14-12-34(13-15-35)19-25-17-26(31-33(25)2)22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19H2,1-2H3
• InChIKey: SABSTLPJTLUIMR-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.04
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	0
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 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 154065467) is 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-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-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1nnn(Cc2cc(Cl)ccc2C=CC(=O)N2CCN(Cc3cc(-c4ccccc4)nn3C)CC2)n1.

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

The InChIKey is SABSTLPJTLUIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O/c1-20-29-32-36(30-20)18-23-16-24(28)10-8-21(23)9-11-27(37)35-14-12-34(13-15-35)19-25-17-26(31-33(25)2)22-6-4-3-5-7-22/h3-11,16-17H,12-15,18-19H2,1-2H3.

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

3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 517.04 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-2-[(5-methyltetrazol-2-yl)methyl]phenyl]-1-[4-[(1-methyl-3-phenylpyrazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154065467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).