(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

C25H27Cl2N3O2 — CID 67337206

IUPAC(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1nn(C)c(C)c1-c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C25H27Cl2N3O2/c1-14-24(15(2)29(3)28-14)16-4-6-19(7-5-16)32-25-21-10-17(26)11-22(27)20(21)12-23(25)30-9-8-18(31)13-30/h4-7,10-11,18,23,25,31H,8-9,12-13H2,1-3H3/t18-,23+,25-/m1/s1
InChIKeyXSVPGEZOQBZFNE-FMNCTDSISA-N
MW472.42 g/mol
LogP5.12
Rot. Bonds4

About (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol

(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 67337206) has the molecular formula C25H27Cl2N3O2 and a molecular weight of 472.42 g/mol. Its IUPAC name is (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID67337206
Molecular FormulaC25H27Cl2N3O2
Molecular Weight472.42 g/mol
Exact Mass471.15
IUPAC Name(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
SMILESCc1nn(C)c(C)c1-c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C25H27Cl2N3O2/c1-14-24(15(2)29(3)28-14)16-4-6-19(7-5-16)32-25-21-10-17(26)11-22(27)20(21)12-23(25)30-9-8-18(31)13-30/h4-7,10-11,18,23,25,31H,8-9,12-13H2,1-3H3/t18-,23+,25-/m1/s1
InChIKeyXSVPGEZOQBZFNE-FMNCTDSISA-N
XLogP5.12
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 67337206) is (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is Cc1nn(C)c(C)c1-c1ccc(O[C@@H]2c3cc(Cl)cc(Cl)c3C[C@@H]2N2CC[C@@H](O)C2)cc1.
What is the InChIKey of (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is XSVPGEZOQBZFNE-FMNCTDSISA-N. The full InChI is InChI=1S/C25H27Cl2N3O2/c1-14-24(15(2)29(3)28-14)16-4-6-19(7-5-16)32-25-21-10-17(26)11-22(27)20(21)12-23(25)30-9-8-18(31)13-30/h4-7,10-11,18,23,25,31H,8-9,12-13H2,1-3H3/t18-,23+,25-/m1/s1.
What are the key properties of (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
(3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 472.42 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2S)-4,6-dichloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 67337206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).