2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone

C17H17ClFN3O — CID 118364277

IUPAC2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3)nnc21
InChIInChI=1S/C17H17ClFN3O/c1-17(2)10-22(15(23)9-18)14-8-13(20-21-16(14)17)7-11-3-5-12(19)6-4-11/h3-6,8H,7,9-10H2,1-2H3
InChIKeyXNVZASZXTJCTFU-UHFFFAOYSA-N
MW333.79 g/mol
LogP3.07
Rot. Bonds3

About 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone

2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone (PubChem CID 118364277) has the molecular formula C17H17ClFN3O and a molecular weight of 333.79 g/mol. Its IUPAC name is 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
PubChem CID118364277
Molecular FormulaC17H17ClFN3O
Molecular Weight333.79 g/mol
Exact Mass333.10
IUPAC Name2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone
SMILESCC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3)nnc21
InChIInChI=1S/C17H17ClFN3O/c1-17(2)10-22(15(23)9-18)14-8-13(20-21-16(14)17)7-11-3-5-12(19)6-4-11/h3-6,8H,7,9-10H2,1-2H3
InChIKeyXNVZASZXTJCTFU-UHFFFAOYSA-N
XLogP3.07
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[5-[(2-fluorophenyl)methyl]-1-phenyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-methylacetamide
CID 45968269
N-[[1-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-N-methylacetamide
CID 45968279
1-[3-[3-[4-(4-Fluorophenyl)piperazin-1-yl]propyl]-4,5,6,7-tetrahydroindazol-2-yl]ethanone
CID 17773168
1-Acetyl-3-(3-(4-(4-fluorophenyl)piperazin-1-yl)propyl)-4,5,6,7-tetrahydro-1h-indazole
CID 17773175
1h-Pyrazolo[4,3-c]pyridine,5-acetyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-pentyl-
CID 56996472
1h-Pyrazolo[4,3-c]pyridine,5-acetyl-1-ethyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-
CID 57175996
1h-Pyrazolo[4,3-c]pyridine,5-acetyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-1-propyl-
CID 57273598
1h-Pyrazolo[4,3-c]pyridine,5-acetyl-1,3-bis(4-fluorophenyl)-4,5,6,7-tetrahydro-
CID 70446821
1h-Pyrazolo[4,3-c]pyridine,5-acetyl-3-(4-fluorophenyl)-1-hexyl-4,5,6,7-tetrahydro-
CID 70447854
1h-Pyrazolo[4,3-c]pyridine,5-acetyl-1-butyl-3-(4-fluorophenyl)-4,5,6,7-tetrahydro-
CID 70450603
1h-Pyrazolo[4,3-c]pyridine,5-acetyl-3-(2-fluorophenyl)-4,5,6,7-tetrahydro-1-methyl-
CID 70451000
tert-butyl 3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazine-5-carboxylate
CID 70980738

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
The IUPAC name of 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone (CID 118364277) is 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
The canonical SMILES for 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone is CC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3)nnc21.
What is the InChIKey of 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
The InChIKey is XNVZASZXTJCTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O/c1-17(2)10-22(15(23)9-18)14-8-13(20-21-16(14)17)7-11-3-5-12(19)6-4-11/h3-6,8H,7,9-10H2,1-2H3.
What are the key properties of 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone?
2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone has a molecular weight of 333.79 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]ethanone is sourced from PubChem (CID 118364277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).