2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole

C31H36N4O — CID 162285263

IUPAC2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole
SMILESCc1cc(C)n(-c2cc(Oc3cccc(N4C=C5CC=CC=C5N4C(C)C)c3)cc(C(C)(C)C)c2)n1
InChIInChI=1S/C31H36N4O/c1-21(2)35-30-14-9-8-11-24(30)20-33(35)26-12-10-13-28(18-26)36-29-17-25(31(5,6)7)16-27(19-29)34-23(4)15-22(3)32-34/h8-10,12-21H,11H2,1-7H3
InChIKeyBCMBMVHTCJEVEE-UHFFFAOYSA-N
MW480.66 g/mol
LogP7.75
Rot. Bonds5

About 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole

2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole (PubChem CID 162285263) has the molecular formula C31H36N4O and a molecular weight of 480.66 g/mol. Its IUPAC name is 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole.

Molecular Properties

Compound Name2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole
PubChem CID162285263
Molecular FormulaC31H36N4O
Molecular Weight480.66 g/mol
Exact Mass480.29
IUPAC Name2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole
SMILESCc1cc(C)n(-c2cc(Oc3cccc(N4C=C5CC=CC=C5N4C(C)C)c3)cc(C(C)(C)C)c2)n1
InChIInChI=1S/C31H36N4O/c1-21(2)35-30-14-9-8-11-24(30)20-33(35)26-12-10-13-28(18-26)36-29-17-25(31(5,6)7)16-27(19-29)34-23(4)15-22(3)32-34/h8-10,12-21H,11H2,1-7H3
InChIKeyBCMBMVHTCJEVEE-UHFFFAOYSA-N
XLogP7.75
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.66
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-methyl-5H-imidazo[1,2-a]pyridine
CID 162285797
2-[3-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-2,2,4,4-tetramethylpentan-3-yl]pyridine
CID 140717143
4-tert-butyl-2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716395
1-[3-(4-chlorodibenzofuran-2-yl)oxyphenyl]-3,5-dimethylpyrazole
CID 175851025
3,5-dimethyl-1-[3-[3-[4-(4-phenylphenyl)pyrazol-1-yl]phenoxy]phenyl]pyrazole;platinum
CID 158313389
6-tert-butyl-2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-[4-[1,8-di(propan-2-yl)carbazol-9-yl]-2-pyridinyl]carbazole
CID 171769241
1-[3-(3,5-dimethylpyrazol-1-yl)phenyl]ethanol
CID 16640536
(3aS,8bR)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole
CID 170932678
2-[9-[3-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]fluoren-9-yl]pyridine
CID 140716419
2-[3-(3,5-dimethylpyrazol-1-yl)phenoxy]-9-pyrimidin-2-ylcarbazole
CID 86344157
1-[3-(1,1-difluoroethyl)phenyl]-5-methyl-3-propan-2-ylpyrazole
CID 58261034
1-(3,5-dimethylphenyl)-3,5-dimethylpyrazole
CID 39240351

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole?
The IUPAC name of 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole (CID 162285263) is 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole.
What is the SMILES notation for 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole?
The canonical SMILES for 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole is Cc1cc(C)n(-c2cc(Oc3cccc(N4C=C5CC=CC=C5N4C(C)C)c3)cc(C(C)(C)C)c2)n1.
What is the InChIKey of 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole?
The InChIKey is BCMBMVHTCJEVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O/c1-21(2)35-30-14-9-8-11-24(30)20-33(35)26-12-10-13-28(18-26)36-29-17-25(31(5,6)7)16-27(19-29)34-23(4)15-22(3)32-34/h8-10,12-21H,11H2,1-7H3.
What are the key properties of 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole?
2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole has a molecular weight of 480.66 g/mol, XLogP of 7.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-tert-butyl-5-(3,5-dimethylpyrazol-1-yl)phenoxy]phenyl]-1-propan-2-yl-4H-indazole is sourced from PubChem (CID 162285263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).