(2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol

C20H29N3O2 — CID 95610213

IUPAC(2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCC[C@@H]2c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C20H29N3O2/c1-14-7-9-18(10-8-14)25-13-17(24)12-23-11-5-6-19(23)20-15(2)21-22(4)16(20)3/h7-10,17,19,24H,5-6,11-13H2,1-4H3/t17-,19+/m0/s1
InChIKeyATFRFAHIRMBJTB-PKOBYXMFSA-N
MW343.47 g/mol
LogP2.92
Rot. Bonds6

About (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol

(2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 95610213) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
PubChem CID95610213
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCC[C@@H]2c2c(C)nn(C)c2C)cc1
InChIInChI=1S/C20H29N3O2/c1-14-7-9-18(10-8-14)25-13-17(24)12-23-11-5-6-19(23)20-15(2)21-22(4)16(20)3/h7-10,17,19,24H,5-6,11-13H2,1-4H3/t17-,19+/m0/s1
InChIKeyATFRFAHIRMBJTB-PKOBYXMFSA-N
XLogP2.92
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 100843621
(2S)-1-[(2S)-2-(5-methoxy-1,3-dimethylpyrazol-4-yl)pyrrolidin-1-yl]-3-phenoxypropan-2-ol
CID 95750946
1-[2-hydroxy-3-(4-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 110882119
(2R)-1-(4-chlorophenoxy)-3-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-2-ol
CID 100837019
1-(4-methoxyphenoxy)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 56825195
1-[2-(2-hydroxyethyl)piperidin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 110877404
(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 95569820
1,3,5-trimethyl-4-[1-[(4-propan-2-ylphenyl)methyl]pyrrolidin-2-yl]pyrazole
CID 86895587
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 100844016
4-[(2S)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 95569846
4-[(2R)-2-hydroxy-3-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 98763564

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol (CID 95610213) is (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol is Cc1ccc(OC[C@@H](O)CN2CCC[C@@H]2c2c(C)nn(C)c2C)cc1.
What is the InChIKey of (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is ATFRFAHIRMBJTB-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14-7-9-18(10-8-14)25-13-17(24)12-23-11-5-6-19(23)20-15(2)21-22(4)16(20)3/h7-10,17,19,24H,5-6,11-13H2,1-4H3/t17-,19+/m0/s1.
What are the key properties of (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
(2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 343.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 95610213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).