1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C27H23Br2F3N4O — CID 99695343

IUPAC1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H23Br2F3N4O/c1-16-13-23(27(30,31)32)33-35(16)15-24(37)36-26(18-7-11-21(29)12-8-18)22-4-2-3-19(25(22)34-36)14-17-5-9-20(28)10-6-17/h5-14,22,26H,2-4,15H2,1H3/b19-14-/t22-,26-/m0/s1
InChIKeyUGBGNHPXQWDEON-MNNLXPHHSA-N
MW636.31 g/mol
LogP7.56
Rot. Bonds4

About 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 99695343) has the molecular formula C27H23Br2F3N4O and a molecular weight of 636.31 g/mol. Its IUPAC name is 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID99695343
Molecular FormulaC27H23Br2F3N4O
Molecular Weight636.31 g/mol
Exact Mass634.02
IUPAC Name1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C27H23Br2F3N4O/c1-16-13-23(27(30,31)32)33-35(16)15-24(37)36-26(18-7-11-21(29)12-8-18)22-4-2-3-19(25(22)34-36)14-17-5-9-20(28)10-6-17/h5-14,22,26H,2-4,15H2,1H3/b19-14-/t22-,26-/m0/s1
InChIKeyUGBGNHPXQWDEON-MNNLXPHHSA-N
XLogP7.56
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.31
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 99695343) is 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is Cc1cc(C(F)(F)F)nn1CC(=O)N1N=C2/C(=C\c3ccc(Br)cc3)CCC[C@@H]2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is UGBGNHPXQWDEON-MNNLXPHHSA-N. The full InChI is InChI=1S/C27H23Br2F3N4O/c1-16-13-23(27(30,31)32)33-35(16)15-24(37)36-26(18-7-11-21(29)12-8-18)22-4-2-3-19(25(22)34-36)14-17-5-9-20(28)10-6-17/h5-14,22,26H,2-4,15H2,1H3/b19-14-/t22-,26-/m0/s1.
What are the key properties of 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 636.31 g/mol, XLogP of 7.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7Z)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 99695343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).