5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one

C22H22ClFN4O — CID 138483846

IUPAC5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H22ClFN4O/c1-15-11-18(24)8-7-17(15)13-27-9-10-28(19-12-25-26-22(29)21(19)23)20(14-27)16-5-3-2-4-6-16/h2-8,11-12,20H,9-10,13-14H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyOXHUBQJQLMEHAR-FQEVSTJZSA-N
MW412.90 g/mol
LogP3.93
Rot. Bonds4

About 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138483846) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138483846
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one
SMILESCc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2Cl)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H22ClFN4O/c1-15-11-18(24)8-7-17(15)13-27-9-10-28(19-12-25-26-22(29)21(19)23)20(14-27)16-5-3-2-4-6-16/h2-8,11-12,20H,9-10,13-14H2,1H3,(H,26,29)/t20-/m0/s1
InChIKeyOXHUBQJQLMEHAR-FQEVSTJZSA-N
XLogP3.93
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one (CID 138483846) is 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one is Cc1cc(F)ccc1CN1CCN(c2cn[nH]c(=O)c2Cl)[C@H](c2ccccc2)C1.
What is the InChIKey of 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is OXHUBQJQLMEHAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-15-11-18(24)8-7-17(15)13-27-9-10-28(19-12-25-26-22(29)21(19)23)20(14-27)16-5-3-2-4-6-16/h2-8,11-12,20H,9-10,13-14H2,1H3,(H,26,29)/t20-/m0/s1.
What are the key properties of 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 412.90 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[(2R)-4-[(4-fluoro-2-methylphenyl)methyl]-2-phenylpiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138483846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).