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

C19H19ClN4O3 — CID 46887239

IUPACethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC2CC2)c(=O)c2nn(-c3ccccc3Cl)c(C)c12
InChIInChI=1S/C19H19ClN4O3/c1-3-27-19(26)17-15-11(2)24(14-7-5-4-6-13(14)20)22-16(15)18(25)23(21-17)10-12-8-9-12/h4-7,12H,3,8-10H2,1-2H3
InChIKeyQBNOCOQPYSXINA-UHFFFAOYSA-N
MW386.84 g/mol
LogP3.13
Rot. Bonds5

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

ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (PubChem CID 46887239) has the molecular formula C19H19ClN4O3 and a molecular weight of 386.84 g/mol. Its IUPAC name is ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
PubChem CID46887239
Molecular FormulaC19H19ClN4O3
Molecular Weight386.84 g/mol
Exact Mass386.11
IUPAC Nameethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate
SMILESCCOC(=O)c1nn(CC2CC2)c(=O)c2nn(-c3ccccc3Cl)c(C)c12
InChIInChI=1S/C19H19ClN4O3/c1-3-27-19(26)17-15-11(2)24(14-7-5-4-6-13(14)20)22-16(15)18(25)23(21-17)10-12-8-9-12/h4-7,12H,3,8-10H2,1-2H3
InChIKeyQBNOCOQPYSXINA-UHFFFAOYSA-N
XLogP3.13
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The IUPAC name of ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate (CID 46887239) is ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate.
What is the SMILES notation for ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The canonical SMILES for ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is CCOC(=O)c1nn(CC2CC2)c(=O)c2nn(-c3ccccc3Cl)c(C)c12.
What is the InChIKey of ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
The InChIKey is QBNOCOQPYSXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3/c1-3-27-19(26)17-15-11(2)24(14-7-5-4-6-13(14)20)22-16(15)18(25)23(21-17)10-12-8-9-12/h4-7,12H,3,8-10H2,1-2H3.
What are the key properties of ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate?
ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate has a molecular weight of 386.84 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chlorophenyl)-6-(cyclopropylmethyl)-3-methyl-7-oxopyrazolo[3,4-d]pyridazine-4-carboxylate is sourced from PubChem (CID 46887239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).