[2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol

C17H16ClFN2O — CID 67920772

IUPAC[2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol
SMILESCC(C)c1c(CO)c(-c2ccc(F)c(Cl)c2)nn2cccc12
InChIInChI=1S/C17H16ClFN2O/c1-10(2)16-12(9-22)17(20-21-7-3-4-15(16)21)11-5-6-14(19)13(18)8-11/h3-8,10,22H,9H2,1-2H3
InChIKeyVPCKVBRVMBNWFU-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.41
Rot. Bonds3

About [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol

[2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol (PubChem CID 67920772) has the molecular formula C17H16ClFN2O and a molecular weight of 318.78 g/mol. Its IUPAC name is [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol.

Molecular Properties

Compound Name[2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol
PubChem CID67920772
Molecular FormulaC17H16ClFN2O
Molecular Weight318.78 g/mol
Exact Mass318.09
IUPAC Name[2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol
SMILESCC(C)c1c(CO)c(-c2ccc(F)c(Cl)c2)nn2cccc12
InChIInChI=1S/C17H16ClFN2O/c1-10(2)16-12(9-22)17(20-21-7-3-4-15(16)21)11-5-6-14(19)13(18)8-11/h3-8,10,22H,9H2,1-2H3
InChIKeyVPCKVBRVMBNWFU-UHFFFAOYSA-N
XLogP4.41
TPSA37.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol?
The IUPAC name of [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol (CID 67920772) is [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol.
What is the SMILES notation for [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol?
The canonical SMILES for [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol is CC(C)c1c(CO)c(-c2ccc(F)c(Cl)c2)nn2cccc12.
What is the InChIKey of [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol?
The InChIKey is VPCKVBRVMBNWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O/c1-10(2)16-12(9-22)17(20-21-7-3-4-15(16)21)11-5-6-14(19)13(18)8-11/h3-8,10,22H,9H2,1-2H3.
What are the key properties of [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol?
[2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol has a molecular weight of 318.78 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]methanol is sourced from PubChem (CID 67920772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).