benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate

C17H12ClF3N2O2 — CID 156887071

IUPACbenzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn2cc(Cl)cc2c1CC(F)(F)F
InChIInChI=1S/C17H12ClF3N2O2/c18-12-6-15-13(7-17(19,20)21)14(8-22-23(15)9-12)16(24)25-10-11-4-2-1-3-5-11/h1-6,8-9H,7,10H2
InChIKeyLNOVCNGIBKKPRI-UHFFFAOYSA-N
MW368.74 g/mol
LogP4.45
Rot. Bonds4

About benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate

benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate (PubChem CID 156887071) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
PubChem CID156887071
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Namebenzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cnn2cc(Cl)cc2c1CC(F)(F)F
InChIInChI=1S/C17H12ClF3N2O2/c18-12-6-15-13(7-17(19,20)21)14(8-22-23(15)9-12)16(24)25-10-11-4-2-1-3-5-11/h1-6,8-9H,7,10H2
InChIKeyLNOVCNGIBKKPRI-UHFFFAOYSA-N
XLogP4.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl pyrazolo(1,5-a)pyridine-3-carboxylate
CID 2795464
Ethyl 2-(4-fluorophenyl)indolizine-1-carboxylate
CID 1491186
Ethyl 2-(2-chlorophenyl)indolizine-1-carboxylate
CID 1491222
Ethyl 2-(4-chlorophenyl)indolizine-1-carboxylate
CID 3772753
Ethyl 2-phenylindolizine-1-carboxylate
CID 3540091
[1-(4-Chlorophenyl)-3-(dimethylamino)propyl] 1-methylindole-3-carboxylate
CID 44409534
WO2022079616, Example 1.10
CID 163255359
Ethyl 7-(4-chlorobenzoyl)pyrrolo[1,2-B]pyridazine-5-carboxylate
CID 4151545
4-[4-(4-Chloro-phenyl)-piperazin-1-ylmethyl]-pyrazolo[1,5-a]pyridine-3-carboxylic acid ethyl ester
CID 10960333
Cyclohexyl 2-pyridin-4-ylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137634765
Cyclohexyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137642480
Butyl 2-phenylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 137658202

Frequently Asked Questions

What is the IUPAC name of benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate (CID 156887071) is benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate is O=C(OCc1ccccc1)c1cnn2cc(Cl)cc2c1CC(F)(F)F.
What is the InChIKey of benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is LNOVCNGIBKKPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c18-12-6-15-13(7-17(19,20)21)14(8-22-23(15)9-12)16(24)25-10-11-4-2-1-3-5-11/h1-6,8-9H,7,10H2.
What are the key properties of benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate?
benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 368.74 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-chloro-4-(2,2,2-trifluoroethyl)pyrrolo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 156887071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).