3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide

C28H25ClN4O3 — CID 42832620

IUPAC3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide
SMILESCc1ccc(Oc2cnn(-c3cccc(Cl)c3)c(=O)c2Nc2cccc(C(=O)NC3CC3)c2)cc1C
InChIInChI=1S/C28H25ClN4O3/c1-17-9-12-24(13-18(17)2)36-25-16-30-33(23-8-4-6-20(29)15-23)28(35)26(25)31-22-7-3-5-19(14-22)27(34)32-21-10-11-21/h3-9,12-16,21,31H,10-11H2,1-2H3,(H,32,34)
InChIKeyBJKVZUSFLLQGRI-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.93
Rot. Bonds7

About 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide

3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide (PubChem CID 42832620) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide
PubChem CID42832620
Molecular FormulaC28H25ClN4O3
Molecular Weight500.99 g/mol
Exact Mass500.16
IUPAC Name3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide
SMILESCc1ccc(Oc2cnn(-c3cccc(Cl)c3)c(=O)c2Nc2cccc(C(=O)NC3CC3)c2)cc1C
InChIInChI=1S/C28H25ClN4O3/c1-17-9-12-24(13-18(17)2)36-25-16-30-33(23-8-4-6-20(29)15-23)28(35)26(25)31-22-7-3-5-19(14-22)27(34)32-21-10-11-21/h3-9,12-16,21,31H,10-11H2,1-2H3,(H,32,34)
InChIKeyBJKVZUSFLLQGRI-UHFFFAOYSA-N
XLogP5.93
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopropyl-3-[[5-(3,5-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzamide
CID 46146590
N-cyclopropyl-3-[[5-(3-methoxyphenoxy)-2-(4-methoxyphenyl)-3-oxopyridazin-4-yl]amino]benzamide
CID 42832502
3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
CID 42830238
5-(3-chlorophenoxy)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-2-phenylpyridazin-3-one
CID 46147918
3-[[5-(3,5-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 46146592
3-[[5-(4-chlorophenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-(2-pyridin-2-ylethyl)benzamide
CID 42830823
3-[[2-(4-chlorophenyl)-5-(3-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 42833444
N-butan-2-yl-3-[[2-(4-chlorophenyl)-5-(4-methoxyphenoxy)-3-oxopyridazin-4-yl]amino]benzamide
CID 42833436
4-[[2-(4-chlorophenyl)-5-ethoxy-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide
CID 42831252
1-(3-chlorophenyl)-N-[3-(cyclopropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55465797
3-[[5-(4-chlorophenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(2-methylpropyl)benzamide
CID 42830831
N-cyclopropyl-4-[[2-methyl-3-oxo-5-[3-(trifluoromethyl)phenoxy]pyridazin-4-yl]amino]benzamide
CID 42833659

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide (CID 42832620) is 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide is Cc1ccc(Oc2cnn(-c3cccc(Cl)c3)c(=O)c2Nc2cccc(C(=O)NC3CC3)c2)cc1C.
What is the InChIKey of 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide?
The InChIKey is BJKVZUSFLLQGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c1-17-9-12-24(13-18(17)2)36-25-16-30-33(23-8-4-6-20(29)15-23)28(35)26(25)31-22-7-3-5-19(14-22)27(34)32-21-10-11-21/h3-9,12-16,21,31H,10-11H2,1-2H3,(H,32,34).
What are the key properties of 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide?
3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide has a molecular weight of 500.99 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)-5-(3,4-dimethylphenoxy)-3-oxopyridazin-4-yl]amino]-N-cyclopropylbenzamide is sourced from PubChem (CID 42832620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).