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

C25H28ClN3O2 — CID 58393811

IUPAC(3R)-1-[(1S,2S)-6-chloro-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)ccc3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C25H28ClN3O2/c1-15-24(16(2)28(3)27-15)17-5-8-21(9-6-17)31-25-22-13-19(26)7-4-18(22)12-23(25)29-11-10-20(30)14-29/h4-9,13,20,23,25,30H,10-12,14H2,1-3H3/t20-,23+,25+/m1/s1
InChIKeyQHTXPCBKLJLMAY-PBXXJUDPSA-N
MW437.97 g/mol
LogP4.47
Rot. Bonds4

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

(3R)-1-[(1S,2S)-6-chloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (PubChem CID 58393811) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (3R)-1-[(1S,2S)-6-chloro-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-[(1S,2S)-6-chloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol
PubChem CID58393811
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name(3R)-1-[(1S,2S)-6-chloro-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)ccc3C[C@@H]2N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C25H28ClN3O2/c1-15-24(16(2)28(3)27-15)17-5-8-21(9-6-17)31-25-22-13-19(26)7-4-18(22)12-23(25)29-11-10-20(30)14-29/h4-9,13,20,23,25,30H,10-12,14H2,1-3H3/t20-,23+,25+/m1/s1
InChIKeyQHTXPCBKLJLMAY-PBXXJUDPSA-N
XLogP4.47
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-1-[(1S,2S)-6-chloro-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-[(1S,2S)-6-chloro-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-[(1S,2S)-6-chloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol (CID 58393811) is (3R)-1-[(1S,2S)-6-chloro-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-[(1S,2S)-6-chloro-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-[(1S,2S)-6-chloro-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)ccc3C[C@@H]2N2CC[C@@H](O)C2)cc1.
What is the InChIKey of (3R)-1-[(1S,2S)-6-chloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
The InChIKey is QHTXPCBKLJLMAY-PBXXJUDPSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-15-24(16(2)28(3)27-15)17-5-8-21(9-6-17)31-25-22-13-19(26)7-4-18(22)12-23(25)29-11-10-20(30)14-29/h4-9,13,20,23,25,30H,10-12,14H2,1-3H3/t20-,23+,25+/m1/s1.
What are the key properties of (3R)-1-[(1S,2S)-6-chloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol?
(3R)-1-[(1S,2S)-6-chloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol has a molecular weight of 437.97 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1S,2S)-6-chloro-1-[4-(1,3,5-trimethylpyrazol-4-yl)phenoxy]-2,3-dihydro-1H-inden-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 58393811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).