1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid

C22H22N6O2 — CID 158695570

IUPAC1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCc2cc3c(nn2)CC(c2ccccn2)=C3C2CC2)nn1
InChIInChI=1S/C22H22N6O2/c29-22(30)20-13-28(27-26-20)10-4-2-5-15-11-16-19(25-24-15)12-17(21(16)14-7-8-14)18-6-1-3-9-23-18/h1,3,6,9,11,13-14H,2,4-5,7-8,10,12H2,(H,29,30)
InChIKeyHGMNTQKROSEGQI-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.06
Rot. Bonds8

About 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid

1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid (PubChem CID 158695570) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid
PubChem CID158695570
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCCCc2cc3c(nn2)CC(c2ccccn2)=C3C2CC2)nn1
InChIInChI=1S/C22H22N6O2/c29-22(30)20-13-28(27-26-20)10-4-2-5-15-11-16-19(25-24-15)12-17(21(16)14-7-8-14)18-6-1-3-9-23-18/h1,3,6,9,11,13-14H,2,4-5,7-8,10,12H2,(H,29,30)
InChIKeyHGMNTQKROSEGQI-UHFFFAOYSA-N
XLogP3.06
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid (CID 158695570) is 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCCCc2cc3c(nn2)CC(c2ccccn2)=C3C2CC2)nn1.
What is the InChIKey of 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid?
The InChIKey is HGMNTQKROSEGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-22(30)20-13-28(27-26-20)10-4-2-5-15-11-16-19(25-24-15)12-17(21(16)14-7-8-14)18-6-1-3-9-23-18/h1,3,6,9,11,13-14H,2,4-5,7-8,10,12H2,(H,29,30).
What are the key properties of 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid?
1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid has a molecular weight of 402.46 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-cyclopropyl-6-pyridin-2-yl-7H-cyclopenta[c]pyridazin-3-yl)butyl]triazole-4-carboxylic acid is sourced from PubChem (CID 158695570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).