4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid

C22H21ClN4O4 — CID 45294211

IUPAC4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid
SMILESCOc1ccccc1N1CCN(c2cnn(-c3ccc(C(=O)O)cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H21ClN4O4/c1-31-19-5-3-2-4-17(19)25-10-12-26(13-11-25)18-14-24-27(21(28)20(18)23)16-8-6-15(7-9-16)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)
InChIKeyFKBLDYAFPPTGMM-UHFFFAOYSA-N
MW440.89 g/mol
LogP2.92
Rot. Bonds5

About 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid

4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid (PubChem CID 45294211) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid
PubChem CID45294211
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid
SMILESCOc1ccccc1N1CCN(c2cnn(-c3ccc(C(=O)O)cc3)c(=O)c2Cl)CC1
InChIInChI=1S/C22H21ClN4O4/c1-31-19-5-3-2-4-17(19)25-10-12-26(13-11-25)18-14-24-27(21(28)20(18)23)16-8-6-15(7-9-16)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30)
InChIKeyFKBLDYAFPPTGMM-UHFFFAOYSA-N
XLogP2.92
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-5-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylpyridazin-3-one
CID 133450542
4-chloro-5-[4-[2-(2,4-dimethoxyphenyl)acetyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772240
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
4-chloro-5-[4-(3-methylbenzoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26664762
4-chloro-5-[4-[3-(methoxymethyl)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 27772255
4-chloro-2-phenyl-5-[4-(thiophene-2-carbonyl)piperazin-1-yl]pyridazin-3-one
CID 2958911
4-chloro-2-phenyl-5-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]pyridazin-3-one
CID 133314120
4-chloro-5-[4-[4-(3-methylbutoxy)benzoyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26702611
ethyl 1-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperidine-4-carboxylate
CID 9280161
4-chloro-5-[4-(4-methylpentanoyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26699737
4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 133355006
2-[4-(5-chloro-6-oxo-1-phenylpyridazin-4-yl)piperazin-1-yl]-N,N-diethyl-2-phenylacetamide
CID 55387328

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid?
The IUPAC name of 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid (CID 45294211) is 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid?
The canonical SMILES for 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid is COc1ccccc1N1CCN(c2cnn(-c3ccc(C(=O)O)cc3)c(=O)c2Cl)CC1.
What is the InChIKey of 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid?
The InChIKey is FKBLDYAFPPTGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-31-19-5-3-2-4-17(19)25-10-12-26(13-11-25)18-14-24-27(21(28)20(18)23)16-8-6-15(7-9-16)22(29)30/h2-9,14H,10-13H2,1H3,(H,29,30).
What are the key properties of 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid?
4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid has a molecular weight of 440.89 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxopyridazin-1-yl]benzoic acid is sourced from PubChem (CID 45294211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).