1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid

C19H17FN6O2 — CID 118620793

IUPAC1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1
InChIInChI=1S/C19H17FN6O2/c20-15-7-2-1-6-14(15)16-10-12-9-13(22-24-18(12)21-16)5-3-4-8-26-11-17(19(27)28)23-25-26/h1-2,6-7,9-11H,3-5,8H2,(H,21,24)(H,27,28)
InChIKeyHCMLQRXVXNUSIO-UHFFFAOYSA-N
MW380.38 g/mol
LogP3.08
Rot. Bonds7

About 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid

1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid (PubChem CID 118620793) has the molecular formula C19H17FN6O2 and a molecular weight of 380.38 g/mol. Its IUPAC name is 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
PubChem CID118620793
Molecular FormulaC19H17FN6O2
Molecular Weight380.38 g/mol
Exact Mass380.14
IUPAC Name1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1
InChIInChI=1S/C19H17FN6O2/c20-15-7-2-1-6-14(15)16-10-12-9-13(22-24-18(12)21-16)5-3-4-8-26-11-17(19(27)28)23-25-26/h1-2,6-7,9-11H,3-5,8H2,(H,21,24)(H,27,28)
InChIKeyHCMLQRXVXNUSIO-UHFFFAOYSA-N
XLogP3.08
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid (CID 118620793) is 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCCCc2cc3cc(-c4ccccc4F)[nH]c3nn2)nn1.
What is the InChIKey of 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
The InChIKey is HCMLQRXVXNUSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2/c20-15-7-2-1-6-14(15)16-10-12-9-13(22-24-18(12)21-16)5-3-4-8-26-11-17(19(27)28)23-25-26/h1-2,6-7,9-11H,3-5,8H2,(H,21,24)(H,27,28).
What are the key properties of 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid?
1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid has a molecular weight of 380.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-fluorophenyl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]butyl]triazole-4-carboxylic acid is sourced from PubChem (CID 118620793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).