4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane

C29H40ClF3N4 — CID 177150202

IUPAC4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane
SMILESCCC.CCCc1c(C)cc2[nH]ncc2c1C(C)(C)C.Cc1c(CCC(F)(F)F)c(Cl)cc2[nH]ncc12
InChIInChI=1S/C15H22N2.C11H10ClF3N2.C3H8/c1-6-7-11-10(2)8-13-12(9-16-17-13)14(11)15(3,4)5;1-6-7(2-3-11(13,14)15)9(12)4-10-8(6)5-16-17-10;1-3-2/h8-9H,6-7H2,1-5H3,(H,16,17);4-5H,2-3H2,1H3,(H,16,17);3H2,1-2H3
InChIKeyHPQFWTLJUHSNBR-UHFFFAOYSA-N
MW537.11 g/mol
LogP9.56
Rot. Bonds4

About 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane

4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane (PubChem CID 177150202) has the molecular formula C29H40ClF3N4 and a molecular weight of 537.11 g/mol. Its IUPAC name is 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane.

Molecular Properties

Compound Name4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane
PubChem CID177150202
Molecular FormulaC29H40ClF3N4
Molecular Weight537.11 g/mol
Exact Mass536.29
IUPAC Name4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane
SMILESCCC.CCCc1c(C)cc2[nH]ncc2c1C(C)(C)C.Cc1c(CCC(F)(F)F)c(Cl)cc2[nH]ncc12
InChIInChI=1S/C15H22N2.C11H10ClF3N2.C3H8/c1-6-7-11-10(2)8-13-12(9-16-17-13)14(11)15(3,4)5;1-6-7(2-3-11(13,14)15)9(12)4-10-8(6)5-16-17-10;1-3-2/h8-9H,6-7H2,1-5H3,(H,16,17);4-5H,2-3H2,1H3,(H,16,17);3H2,1-2H3
InChIKeyHPQFWTLJUHSNBR-UHFFFAOYSA-N
XLogP9.56
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.11
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-5-[2-(trifluoromethyl)phenyl]-1H-indazole
CID 90645459
6-chloro-4-phenyl-1H-indazole
CID 127047863
5-Chloronaphthodiazole
CID 19847255
6-chloro-4-[(E)-2-[3-(2H-tetrazol-5-yl)phenyl]ethenyl]-1H-indazole
CID 177665527
6-chloro-4-[2-[3-(2H-tetrazol-5-yl)phenyl]ethyl]-1H-indazole
CID 177665572
1-[4-chloro-7-(3-fluorophenyl)-1H-indazol-6-yl]ethanamine
CID 58368572
1-[4-chloro-7-(3,5-difluorophenyl)-1H-indazol-6-yl]ethanamine
CID 58368591
4-(1H-indazol-5-yl)-6-(trifluoromethyl)-1H-indazole
CID 89794850
4-[(4-chloro-2-fluorophenyl)methyl]-6-(trifluoromethyl)-1H-indazole
CID 91018669
4-(7-chloro-2H-indazol-3-yl)-5-(4-methyl-1H-indazol-3-yl)-7-(trifluoromethyl)-1H-indazole
CID 123626539
5-[(E)-2-(2-chloro-4-fluorophenyl)-1-[4-[(E)-prop-1-enyl]phenyl]but-1-enyl]-1H-indazole
CID 130437543
5-[2-chloro-4-(trifluoromethyl)phenyl]-1H-indazole
CID 134304170

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane?
The IUPAC name of 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane (CID 177150202) is 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane.
What is the SMILES notation for 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane?
The canonical SMILES for 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane is CCC.CCCc1c(C)cc2[nH]ncc2c1C(C)(C)C.Cc1c(CCC(F)(F)F)c(Cl)cc2[nH]ncc12.
What is the InChIKey of 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane?
The InChIKey is HPQFWTLJUHSNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2.C11H10ClF3N2.C3H8/c1-6-7-11-10(2)8-13-12(9-16-17-13)14(11)15(3,4)5;1-6-7(2-3-11(13,14)15)9(12)4-10-8(6)5-16-17-10;1-3-2/h8-9H,6-7H2,1-5H3,(H,16,17);4-5H,2-3H2,1H3,(H,16,17);3H2,1-2H3.
What are the key properties of 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane?
4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane has a molecular weight of 537.11 g/mol, XLogP of 9.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-6-methyl-5-propyl-1H-indazole;6-chloro-4-methyl-5-(3,3,3-trifluoropropyl)-1H-indazole;propane is sourced from PubChem (CID 177150202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).