3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one

C21H23N5O — CID 147787250

IUPAC3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one
SMILESCC1=CC=CN=C(N2CCN(c3n[nH]c(-c4ccccc4)cc3=O)CC2)C1
InChIInChI=1S/C21H23N5O/c1-16-6-5-9-22-20(14-16)25-10-12-26(13-11-25)21-19(27)15-18(23-24-21)17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3,(H,23,27)
InChIKeyHIXVEIGQXRLJMP-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.82
Rot. Bonds2

About 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one

3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one (PubChem CID 147787250) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one.

Molecular Properties

Compound Name3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one
PubChem CID147787250
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one
SMILESCC1=CC=CN=C(N2CCN(c3n[nH]c(-c4ccccc4)cc3=O)CC2)C1
InChIInChI=1S/C21H23N5O/c1-16-6-5-9-22-20(14-16)25-10-12-26(13-11-25)21-19(27)15-18(23-24-21)17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3,(H,23,27)
InChIKeyHIXVEIGQXRLJMP-UHFFFAOYSA-N
XLogP2.82
TPSA64.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one?
The IUPAC name of 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one (CID 147787250) is 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one.
What is the SMILES notation for 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one?
The canonical SMILES for 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one is CC1=CC=CN=C(N2CCN(c3n[nH]c(-c4ccccc4)cc3=O)CC2)C1.
What is the InChIKey of 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one?
The InChIKey is HIXVEIGQXRLJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-16-6-5-9-22-20(14-16)25-10-12-26(13-11-25)21-19(27)15-18(23-24-21)17-7-3-2-4-8-17/h2-9,15H,10-14H2,1H3,(H,23,27).
What are the key properties of 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one?
3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one has a molecular weight of 361.45 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methyl-3H-azepin-2-yl)piperazin-1-yl]-6-phenyl-1H-pyridazin-4-one is sourced from PubChem (CID 147787250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).