[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate

C19H22ClN3O4 — CID 18283472

IUPAC[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2C)ccc1=O
InChIInChI=1S/C19H22ClN3O4/c1-4-5-10-23-17(24)9-8-15(22-23)19(26)27-13(3)18(25)21-16-11-14(20)7-6-12(16)2/h6-9,11,13H,4-5,10H2,1-3H3,(H,21,25)
InChIKeySOMNAGMNFQJHPN-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.19
Rot. Bonds7

About [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 18283472) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID18283472
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2C)ccc1=O
InChIInChI=1S/C19H22ClN3O4/c1-4-5-10-23-17(24)9-8-15(22-23)19(26)27-13(3)18(25)21-16-11-14(20)7-6-12(16)2/h6-9,11,13H,4-5,10H2,1-3H3,(H,21,25)
InChIKeySOMNAGMNFQJHPN-UHFFFAOYSA-N
XLogP3.19
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8987070
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18289394
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 1-methyl-6-oxopyridazine-3-carboxylate
CID 55999201
[1-[5-(dimethylsulfamoyl)-2-methylanilino]-1-oxopropan-2-yl] 1-benzyl-6-oxopyridazine-3-carboxylate
CID 4238793
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate
CID 5066963
1-butyl-N-(2-methyl-5-nitrophenyl)-6-oxopyridazine-3-carboxamide
CID 39753441
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55422902
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 18091804
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 8976670
1-[3-(5-chloro-2-methylanilino)-3-oxopropyl]-N-(4-methylphenyl)-6-oxopyridazine-3-carboxamide
CID 53065956
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7978642
[(2R)-1-(2-chloroanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 8986946

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate (CID 18283472) is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OC(C)C(=O)Nc2cc(Cl)ccc2C)ccc1=O.
What is the InChIKey of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is SOMNAGMNFQJHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-4-5-10-23-17(24)9-8-15(22-23)19(26)27-13(3)18(25)21-16-11-14(20)7-6-12(16)2/h6-9,11,13H,4-5,10H2,1-3H3,(H,21,25).
What are the key properties of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate?
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 391.86 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18283472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).