3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole

C25H25N7O — CID 164620349

IUPAC3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
SMILESCOc1ccc(-n2cnc(C3CC3)c2)cc1-c1n[nH]c2ccc(-c3nncn3C(C)C)cc12
InChIInChI=1S/C25H25N7O/c1-15(2)32-14-27-30-25(32)17-6-8-21-19(10-17)24(29-28-21)20-11-18(7-9-23(20)33-3)31-12-22(26-13-31)16-4-5-16/h6-16H,4-5H2,1-3H3,(H,28,29)
InChIKeyKOKISLUVWDXKLL-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.14
Rot. Bonds6

About 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole

3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole (PubChem CID 164620349) has the molecular formula C25H25N7O and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole.

Molecular Properties

Compound Name3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
PubChem CID164620349
Molecular FormulaC25H25N7O
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole
SMILESCOc1ccc(-n2cnc(C3CC3)c2)cc1-c1n[nH]c2ccc(-c3nncn3C(C)C)cc12
InChIInChI=1S/C25H25N7O/c1-15(2)32-14-27-30-25(32)17-6-8-21-19(10-17)24(29-28-21)20-11-18(7-9-23(20)33-3)31-12-22(26-13-31)16-4-5-16/h6-16H,4-5H2,1-3H3,(H,28,29)
InChIKeyKOKISLUVWDXKLL-UHFFFAOYSA-N
XLogP5.14
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

US11155557, Example 30
CID 138753291
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
CID 142471801
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168271257
3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168280914
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[(2-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168296886
6-(1H-indazol-6-yl)-N-(3-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473155
6-(1H-indazol-6-yl)-N-(4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-amine
CID 59473273
N-(3,4-dimethoxyphenyl)-6-(1-methylindazol-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473315
N-(3,4-dimethoxyphenyl)-6-(1H-indazol-6-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473380
N-(3,4-dimethoxyphenyl)-6-(1H-indazol-5-yl)imidazo[1,2-a]pyrazin-8-amine
CID 59473411
US11014929, Example 14
CID 134326851
3-(4-fluoro-1H-indazol-5-yl)-6-[4-fluoro-3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)imidazo[1,2-a]pyrazine
CID 135223478

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole?
The IUPAC name of 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole (CID 164620349) is 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole.
What is the SMILES notation for 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole?
The canonical SMILES for 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole is COc1ccc(-n2cnc(C3CC3)c2)cc1-c1n[nH]c2ccc(-c3nncn3C(C)C)cc12.
What is the InChIKey of 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole?
The InChIKey is KOKISLUVWDXKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O/c1-15(2)32-14-27-30-25(32)17-6-8-21-19(10-17)24(29-28-21)20-11-18(7-9-23(20)33-3)31-12-22(26-13-31)16-4-5-16/h6-16H,4-5H2,1-3H3,(H,28,29).
What are the key properties of 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole?
3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole has a molecular weight of 439.52 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-cyclopropylimidazol-1-yl)-2-methoxyphenyl]-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-1H-indazole is sourced from PubChem (CID 164620349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).