1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole

C26H34N6O2 — CID 11950553

IUPAC1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1cnn2CC(C)(C)C
InChIInChI=1S/C26H34N6O2/c1-5-8-21-22-17-27-32(18-26(2,3)4)23(22)13-14-24(21)34-16-7-6-15-33-20-11-9-19(10-12-20)25-28-30-31-29-25/h9-14,17H,5-8,15-16,18H2,1-4H3,(H,28,29,30,31)
InChIKeyKONDYWKRIXOJDF-UHFFFAOYSA-N
MW462.60 g/mol
LogP5.45
Rot. Bonds11

About 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole

1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole (PubChem CID 11950553) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole
PubChem CID11950553
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole
SMILESCCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1cnn2CC(C)(C)C
InChIInChI=1S/C26H34N6O2/c1-5-8-21-22-17-27-32(18-26(2,3)4)23(22)13-14-24(21)34-16-7-6-15-33-20-11-9-19(10-12-20)25-28-30-31-29-25/h9-14,17H,5-8,15-16,18H2,1-4H3,(H,28,29,30,31)
InChIKeyKONDYWKRIXOJDF-UHFFFAOYSA-N
XLogP5.45
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.60
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole?
The IUPAC name of 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole (CID 11950553) is 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole?
The canonical SMILES for 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole is CCCc1c(OCCCCOc2ccc(-c3nn[nH]n3)cc2)ccc2c1cnn2CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole?
The InChIKey is KONDYWKRIXOJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-5-8-21-22-17-27-32(18-26(2,3)4)23(22)13-14-24(21)34-16-7-6-15-33-20-11-9-19(10-12-20)25-28-30-31-29-25/h9-14,17H,5-8,15-16,18H2,1-4H3,(H,28,29,30,31).
What are the key properties of 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole?
1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole has a molecular weight of 462.60 g/mol, XLogP of 5.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-4-propyl-5-[4-[4-(2H-tetrazol-5-yl)phenoxy]butoxy]indazole is sourced from PubChem (CID 11950553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).