ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate

C22H19ClN4O2 — CID 90424653

IUPACethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C22H19ClN4O2/c1-2-29-22(28)17-10-16(13-24-14-17)19-11-20(21-18(23)8-9-27(21)26-19)25-12-15-6-4-3-5-7-15/h3-11,13-14,25H,2,12H2,1H3
InChIKeyCDVWOEQRTZUKQC-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.84
Rot. Bonds6

About ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate

ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate (PubChem CID 90424653) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate
PubChem CID90424653
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Nameethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1
InChIInChI=1S/C22H19ClN4O2/c1-2-29-22(28)17-10-16(13-24-14-17)19-11-20(21-18(23)8-9-27(21)26-19)25-12-15-6-4-3-5-7-15/h3-11,13-14,25H,2,12H2,1H3
InChIKeyCDVWOEQRTZUKQC-UHFFFAOYSA-N
XLogP4.84
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate (CID 90424653) is ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.
What is the InChIKey of ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
The InChIKey is CDVWOEQRTZUKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-2-29-22(28)17-10-16(13-24-14-17)19-11-20(21-18(23)8-9-27(21)26-19)25-12-15-6-4-3-5-7-15/h3-11,13-14,25H,2,12H2,1H3.
What are the key properties of ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate?
ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate has a molecular weight of 406.87 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(benzylamino)-5-chloropyrrolo[1,2-b]pyridazin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 90424653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).