(4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole

C17H21BrN2 — CID 852812

IUPAC(4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole
SMILESCC(C)[C@@H]1CC[C@H](C)c2c(-c3ccc(Br)cc3)n[nH]c21
InChIInChI=1S/C17H21BrN2/c1-10(2)14-9-4-11(3)15-16(19-20-17(14)15)12-5-7-13(18)8-6-12/h5-8,10-11,14H,4,9H2,1-3H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyNRARIJLIMMHVAW-FZMZJTMJSA-N
MW333.27 g/mol
LogP5.48
Rot. Bonds2

About (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole

(4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 852812) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name(4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole
PubChem CID852812
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name(4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole
SMILESCC(C)[C@@H]1CC[C@H](C)c2c(-c3ccc(Br)cc3)n[nH]c21
InChIInChI=1S/C17H21BrN2/c1-10(2)14-9-4-11(3)15-16(19-20-17(14)15)12-5-7-13(18)8-6-12/h5-8,10-11,14H,4,9H2,1-3H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyNRARIJLIMMHVAW-FZMZJTMJSA-N
XLogP5.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole (CID 852812) is (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole is CC(C)[C@@H]1CC[C@H](C)c2c(-c3ccc(Br)cc3)n[nH]c21.
What is the InChIKey of (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is NRARIJLIMMHVAW-FZMZJTMJSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-10(2)14-9-4-11(3)15-16(19-20-17(14)15)12-5-7-13(18)8-6-12/h5-8,10-11,14H,4,9H2,1-3H3,(H,19,20)/t11-,14-/m0/s1.
What are the key properties of (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole?
(4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 333.27 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-3-(4-bromophenyl)-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 852812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).