ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate

C18H18ClN5O4 — CID 46887278

IUPACethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3cc(C(N)=O)ccc3Cl)c(C)c12
InChIInChI=1S/C18H18ClN5O4/c1-4-23-17(26)14-13(15(21-23)18(27)28-5-2)9(3)24(22-14)12-8-10(16(20)25)6-7-11(12)19/h6-8H,4-5H2,1-3H3,(H2,20,25)
InChIKeyPYPLCRPLLNYQAC-UHFFFAOYSA-N
MW403.83 g/mol
LogP1.84
Rot. Bonds5

About ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate

ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46887278) has the molecular formula C18H18ClN5O4 and a molecular weight of 403.83 g/mol. Its IUPAC name is ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46887278
Molecular FormulaC18H18ClN5O4
Molecular Weight403.83 g/mol
Exact Mass403.10
IUPAC Nameethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC)c(=O)c2nn(-c3cc(C(N)=O)ccc3Cl)c(C)c12
InChIInChI=1S/C18H18ClN5O4/c1-4-23-17(26)14-13(15(21-23)18(27)28-5-2)9(3)24(22-14)12-8-10(16(20)25)6-7-11(12)19/h6-8H,4-5H2,1-3H3,(H2,20,25)
InChIKeyPYPLCRPLLNYQAC-UHFFFAOYSA-N
XLogP1.84
TPSA122.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46887278) is ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is CCOC(=O)c1nn(CC)c(=O)c2nn(-c3cc(C(N)=O)ccc3Cl)c(C)c12.
What is the InChIKey of ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is PYPLCRPLLNYQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4/c1-4-23-17(26)14-13(15(21-23)18(27)28-5-2)9(3)24(22-14)12-8-10(16(20)25)6-7-11(12)19/h6-8H,4-5H2,1-3H3,(H2,20,25).
What are the key properties of ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 403.83 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-carbamoyl-2-chlorophenyl)-6-ethyl-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46887278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).