4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one

C21H21ClN4O — CID 993406

IUPAC4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIInChI=1S/C21H21ClN4O/c22-19-18(15-23-24-21(19)27)25-11-13-26(14-12-25)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,24,27)
InChIKeyPDTNQLUPXVRVEL-UHFFFAOYSA-N
MW380.88 g/mol
LogP3.33
Rot. Bonds4

About 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one

4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one (PubChem CID 993406) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one
PubChem CID993406
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1Cl
InChIInChI=1S/C21H21ClN4O/c22-19-18(15-23-24-21(19)27)25-11-13-26(14-12-25)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,24,27)
InChIKeyPDTNQLUPXVRVEL-UHFFFAOYSA-N
XLogP3.33
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one (CID 993406) is 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1Cl.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one?
The InChIKey is PDTNQLUPXVRVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c22-19-18(15-23-24-21(19)27)25-11-13-26(14-12-25)20(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,15,20H,11-14H2,(H,24,27).
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one?
4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one has a molecular weight of 380.88 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 993406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).