2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde

C18H17FN2S — CID 88510455

IUPAC2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde
SMILESCc1ccc2c(C(C)C)c(C=S)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C18H17FN2S/c1-11(2)17-15(10-22)18(13-5-7-14(19)8-6-13)20-21-12(3)4-9-16(17)21/h4-11H,1-3H3
InChIKeyYHRNTPAVAIMXFQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.92
Rot. Bonds3

About 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde

2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde (PubChem CID 88510455) has the molecular formula C18H17FN2S and a molecular weight of 312.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde
PubChem CID88510455
Molecular FormulaC18H17FN2S
Molecular Weight312.41 g/mol
Exact Mass312.11
IUPAC Name2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde
SMILESCc1ccc2c(C(C)C)c(C=S)c(-c3ccc(F)cc3)nn12
InChIInChI=1S/C18H17FN2S/c1-11(2)17-15(10-22)18(13-5-7-14(19)8-6-13)20-21-12(3)4-9-16(17)21/h4-11H,1-3H3
InChIKeyYHRNTPAVAIMXFQ-UHFFFAOYSA-N
XLogP4.92
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

CID 24758071
CID 24758071
CID 24758072
CID 24758072
CID 135063238
CID 135063238
CID 139042151
CID 139042151
CID 139093196
CID 139093196
CID 14578747
CID 14578747
CID 14578771
CID 14578771
CID 20728130
CID 20728130
CID 21948666
CID 21948666
CID 53751252
CID 53751252
CID 53884413
CID 53884413
CID 54168243
CID 54168243

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde?
The IUPAC name of 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde (CID 88510455) is 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde?
The canonical SMILES for 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde is Cc1ccc2c(C(C)C)c(C=S)c(-c3ccc(F)cc3)nn12.
What is the InChIKey of 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde?
The InChIKey is YHRNTPAVAIMXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2S/c1-11(2)17-15(10-22)18(13-5-7-14(19)8-6-13)20-21-12(3)4-9-16(17)21/h4-11H,1-3H3.
What are the key properties of 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde?
2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde has a molecular weight of 312.41 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methyl-4-propan-2-ylpyrrolo[1,2-b]pyridazine-3-carbothialdehyde is sourced from PubChem (CID 88510455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).