4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole

C61H78ClF3N10 — CID 159495345

IUPAC4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole
SMILESCC(C)(C)c1c(C(F)(F)F)ccc2[nH]ncc12.CC(C)(C)c1c(Cl)ccc2[nH]ncc12.Cc1cc2[nH]ncc2c(C(C)(C)C)c1C.Cc1cc2[nH]ncc2c(C(C)(C)C)c1C.Cc1ccc2[nH]ncc2c1C(C)(C)C
InChIInChI=1S/2C13H18N2.C12H13F3N2.C12H16N2.C11H13ClN2/c2*1-8-6-11-10(7-14-15-11)12(9(8)2)13(3,4)5;1-11(2,3)10-7-6-16-17-9(7)5-4-8(10)12(13,14)15;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-11(2,3)10-7-6-13-14-9(7)5-4-8(10)12/h2*6-7H,1-5H3,(H,14,15);4-6H,1-3H3,(H,16,17);5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H,13,14)
InChIKeyLYSDCRBPXRBMJV-UHFFFAOYSA-N
MW1043.81 g/mol
LogP17.52
Rot. Bonds

About 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole

4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole (PubChem CID 159495345) has the molecular formula C61H78ClF3N10 and a molecular weight of 1043.81 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole
PubChem CID159495345
Molecular FormulaC61H78ClF3N10
Molecular Weight1043.81 g/mol
Exact Mass1042.61
IUPAC Name4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole
SMILESCC(C)(C)c1c(C(F)(F)F)ccc2[nH]ncc12.CC(C)(C)c1c(Cl)ccc2[nH]ncc12.Cc1cc2[nH]ncc2c(C(C)(C)C)c1C.Cc1cc2[nH]ncc2c(C(C)(C)C)c1C.Cc1ccc2[nH]ncc2c1C(C)(C)C
InChIInChI=1S/2C13H18N2.C12H13F3N2.C12H16N2.C11H13ClN2/c2*1-8-6-11-10(7-14-15-11)12(9(8)2)13(3,4)5;1-11(2,3)10-7-6-16-17-9(7)5-4-8(10)12(13,14)15;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-11(2,3)10-7-6-13-14-9(7)5-4-8(10)12/h2*6-7H,1-5H3,(H,14,15);4-6H,1-3H3,(H,16,17);5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H,13,14)
InChIKeyLYSDCRBPXRBMJV-UHFFFAOYSA-N
XLogP17.52
TPSA143.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.81
LogP ≤ 517.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4-(7-chloro-2H-indazol-3-yl)-5-(4-methyl-1H-indazol-3-yl)-7-(trifluoromethyl)-1H-indazole
CID 123626539
4-tert-butyl-5-chloro-6-[3-(5-chloro-6-fluoro-1H-indazol-4-yl)-3-methylbutyl]-1H-indazole
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CID 159483552
CID 159483552
5-chloro-6-fluoro-3-propan-2-yl-2H-indazole;6-chloro-5-fluoro-3-propan-2-yl-2H-indazole;6-chloro-3-propan-2-yl-2H-indazole;7-chloro-3-propan-2-yl-2H-indazole;4-fluoro-7-methyl-3-propan-2-yl-2H-indazole;6-fluoro-3-propan-2-yl-2H-indazole;7-fluoro-3-propan-2-yl-2H-indazole;3-propan-2-yl-5-(trifluoromethyl)-2H-indazole;3-propan-2-yl-6-(trifluoromethyl)-2H-indazole
CID 161171786
8-tert-butyl-1-chloro-2-fluoronaphthalene;4-tert-butyl-5-chloro-1H-indazole;1-tert-butyl-8-chloronaphthalene;4-tert-butyl-2,3-dihydro-1H-indene;4-tert-butyl-5-methyl-1H-indazole;1-tert-butyl-8-methylnaphthalene;1-tert-butylnaphthalene;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;1-chloro-3-propan-2-yl-2-(trifluoromethyl)benzene;1,8-dimethylnaphthalene;1,3-di(propan-2-yl)benzene;ethane;1-fluoro-8-propan-2-ylnaphthalene;1-methylnaphthalene;tris(1-methyl-8-propan-2-ylnaphthalene);4-propan-2-yl-1H-indazole;1-propan-2-ylnaphthalene;1-propan-2-yl-8-(trideuteriomethyl)naphthalene
CID 164964699
8-tert-butyl-1-chloro-2-fluoronaphthalene;4-tert-butyl-5-chloro-1H-indazole;1-tert-butyl-8-chloronaphthalene;1-tert-butyl-2-cyclopropylbenzene;4-tert-butyl-2,3-dihydro-1H-indene;4-tert-butyl-5-methyl-1H-indazole;1-tert-butyl-8-methylnaphthalene;1-tert-butylnaphthalene;5-tert-butyl-1,2,3,4-tetrahydronaphthalene;1-tert-butyl-2-(trifluoromethyl)benzene;1-chloro-3-propan-2-yl-2-(trifluoromethyl)benzene;1,8-dimethylnaphthalene;1,3-di(propan-2-yl)benzene;ethane;1-fluoro-8-propan-2-ylnaphthalene;1-methylnaphthalene;tris(1-methyl-8-propan-2-ylnaphthalene);4-propan-2-yl-1H-indazole;1-propan-2-ylnaphthalene;1-propan-2-yl-8-(trideuteriomethyl)naphthalene
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7-tert-butyl-5-chloro-4-[2-(5-chloro-3-fluoro-2H-indazol-7-yl)-2-methylpropyl]-6-fluoro-1H-indazole
CID 170282208
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CID 177150202
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CID 123491611
4-chloro-5-propan-2-yl-1H-indazole;4-cyclopropyl-5-propan-2-yl-1H-indazole;4-ethyl-5-propan-2-yl-1H-indazole;4-fluoro-5-propan-2-yl-1H-indazole;6-fluoro-5-propan-2-yl-1H-indazole;3-methyl-5-propan-2-yl-2H-indazole;4-methyl-5-propan-2-yl-1H-indazole;5-propan-2-yl-1H-indazole
CID 157411304
5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-7-fluoro-2-methylidene-1,3-dihydroindole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole;5-tert-butyl-7-methyl-2-methylidene-1,3-dihydroindole
CID 158292425
5-tert-butyl-7-chloro-1H-indazole;5-tert-butyl-1H-indazole;5-tert-butyl-7-methyl-1H-indazole
CID 158761334

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole?
The IUPAC name of 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole (CID 159495345) is 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole.
What is the SMILES notation for 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole?
The canonical SMILES for 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole is CC(C)(C)c1c(C(F)(F)F)ccc2[nH]ncc12.CC(C)(C)c1c(Cl)ccc2[nH]ncc12.Cc1cc2[nH]ncc2c(C(C)(C)C)c1C.Cc1cc2[nH]ncc2c(C(C)(C)C)c1C.Cc1ccc2[nH]ncc2c1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole?
The InChIKey is LYSDCRBPXRBMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18N2.C12H13F3N2.C12H16N2.C11H13ClN2/c2*1-8-6-11-10(7-14-15-11)12(9(8)2)13(3,4)5;1-11(2,3)10-7-6-16-17-9(7)5-4-8(10)12(13,14)15;1-8-5-6-10-9(7-13-14-10)11(8)12(2,3)4;1-11(2,3)10-7-6-13-14-9(7)5-4-8(10)12/h2*6-7H,1-5H3,(H,14,15);4-6H,1-3H3,(H,16,17);5-7H,1-4H3,(H,13,14);4-6H,1-3H3,(H,13,14).
What are the key properties of 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole?
4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole has a molecular weight of 1043.81 g/mol, XLogP of 17.52, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-chloro-1H-indazole;bis(4-tert-butyl-5,6-dimethyl-1H-indazole);4-tert-butyl-5-methyl-1H-indazole;4-tert-butyl-5-(trifluoromethyl)-1H-indazole is sourced from PubChem (CID 159495345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).