4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one

C20H24Cl2N4O2 — CID 133355006

IUPAC4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCC(C)(C)C(=O)N1CCCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H24Cl2N4O2/c1-20(2,3)19(28)25-10-4-9-24(11-12-25)16-13-23-26(18(27)17(16)22)15-7-5-14(21)6-8-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyDNNHNLFENOLFHE-UHFFFAOYSA-N
MW423.34 g/mol
LogP3.62
Rot. Bonds2

About 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one

4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one (PubChem CID 133355006) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one
PubChem CID133355006
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC Name4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one
SMILESCC(C)(C)C(=O)N1CCCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C20H24Cl2N4O2/c1-20(2,3)19(28)25-10-4-9-24(11-12-25)16-13-23-26(18(27)17(16)22)15-7-5-14(21)6-8-15/h5-8,13H,4,9-12H2,1-3H3
InChIKeyDNNHNLFENOLFHE-UHFFFAOYSA-N
XLogP3.62
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-(4-chlorophenyl)-5-[4-(4-methylpentanoyl)piperazin-1-yl]pyridazin-3-one
CID 133270310
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5-[4-(azepane-1-carbonyl)piperidin-1-yl]-4-chloro-2-phenylpyridazin-3-one
CID 9206668
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4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid
CID 45294211
4-chloro-5-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26690054
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
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CID 8727144
4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
4-chloro-2-phenyl-5-[4-(pyrrolidine-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 119270199
4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303289
4-chloro-2-(4-chlorophenyl)-5-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridazin-3-one
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The IUPAC name of 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one (CID 133355006) is 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The canonical SMILES for 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one is CC(C)(C)C(=O)N1CCCN(c2cnn(-c3ccc(Cl)cc3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
The InChIKey is DNNHNLFENOLFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N4O2/c1-20(2,3)19(28)25-10-4-9-24(11-12-25)16-13-23-26(18(27)17(16)22)15-7-5-14(21)6-8-15/h5-8,13H,4,9-12H2,1-3H3.
What are the key properties of 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one?
4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one has a molecular weight of 423.34 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one is sourced from PubChem (CID 133355006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).