5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole

C21H17ClN6O3 — CID 154679859

IUPAC5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(-n5cncn5)cc4)no3)c2cc1Cl
InChIInChI=1S/C21H17ClN6O3/c1-29-6-7-30-19-10-18-15(8-16(19)22)21(26-25-18)20-9-17(27-31-20)13-2-4-14(5-3-13)28-12-23-11-24-28/h2-5,8-12H,6-7H2,1H3,(H,25,26)
InChIKeyLOKPCDVCQXPQNB-UHFFFAOYSA-N
MW436.86 g/mol
LogP4.14
Rot. Bonds7

About 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole

5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole (PubChem CID 154679859) has the molecular formula C21H17ClN6O3 and a molecular weight of 436.86 g/mol. Its IUPAC name is 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole
PubChem CID154679859
Molecular FormulaC21H17ClN6O3
Molecular Weight436.86 g/mol
Exact Mass436.11
IUPAC Name5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(-n5cncn5)cc4)no3)c2cc1Cl
InChIInChI=1S/C21H17ClN6O3/c1-29-6-7-30-19-10-18-15(8-16(19)22)21(26-25-18)20-9-17(27-31-20)13-2-4-14(5-3-13)28-12-23-11-24-28/h2-5,8-12H,6-7H2,1H3,(H,25,26)
InChIKeyLOKPCDVCQXPQNB-UHFFFAOYSA-N
XLogP4.14
TPSA103.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]morpholine
CID 155067309
3-[4-[(3aS,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
CID 154679523
4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N-(1-methylazetidin-3-yl)benzamide
CID 154679649
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 154679631
4-[5-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]morpholine
CID 154679547
[4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 154679620
4-[1-[5-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-3-yl]morpholine
CID 154679788
1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]-2,3,3a,4,5,6a-hexahydropyrrolo[2,3-c]pyrrol-6-one
CID 155059398
[4-[5-(5-fluoro-6-methoxy-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-piperazin-1-ylmethanone
CID 154679550
3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole-5-carboxylic acid
CID 117393461
[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone
CID 164745507
4-[3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazol-5-yl]oxan-4-ol
CID 138055901

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole (CID 154679859) is 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(-n5cncn5)cc4)no3)c2cc1Cl.
What is the InChIKey of 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole?
The InChIKey is LOKPCDVCQXPQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O3/c1-29-6-7-30-19-10-18-15(8-16(19)22)21(26-25-18)20-9-17(27-31-20)13-2-4-14(5-3-13)28-12-23-11-24-28/h2-5,8-12H,6-7H2,1H3,(H,25,26).
What are the key properties of 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole?
5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole has a molecular weight of 436.86 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,2,4-triazol-1-yl)phenyl]-1,2-oxazole is sourced from PubChem (CID 154679859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).