(1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol

C20H29N3O2 — CID 100666179

IUPAC(1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol
SMILESCOc1ccc([C@](C)(O)[C@@H]2CCCN2Cc2ccn(C(C)C)n2)cc1
InChIInChI=1S/C20H29N3O2/c1-15(2)23-13-11-17(21-23)14-22-12-5-6-19(22)20(3,24)16-7-9-18(25-4)10-8-16/h7-11,13,15,19,24H,5-6,12,14H2,1-4H3/t19-,20-/m0/s1
InChIKeyIFRQYJRORPEYKP-PMACEKPBSA-N
MW343.47 g/mol
LogP3.34
Rot. Bonds6

About (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol

(1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol (PubChem CID 100666179) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol
PubChem CID100666179
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol
SMILESCOc1ccc([C@](C)(O)[C@@H]2CCCN2Cc2ccn(C(C)C)n2)cc1
InChIInChI=1S/C20H29N3O2/c1-15(2)23-13-11-17(21-23)14-22-12-5-6-19(22)20(3,24)16-7-9-18(25-4)10-8-16/h7-11,13,15,19,24H,5-6,12,14H2,1-4H3/t19-,20-/m0/s1
InChIKeyIFRQYJRORPEYKP-PMACEKPBSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol?
The IUPAC name of (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol (CID 100666179) is (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol?
The canonical SMILES for (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol is COc1ccc([C@](C)(O)[C@@H]2CCCN2Cc2ccn(C(C)C)n2)cc1.
What is the InChIKey of (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol?
The InChIKey is IFRQYJRORPEYKP-PMACEKPBSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(2)23-13-11-17(21-23)14-22-12-5-6-19(22)20(3,24)16-7-9-18(25-4)10-8-16/h7-11,13,15,19,24H,5-6,12,14H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol?
(1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol has a molecular weight of 343.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxyphenyl)-1-[(2S)-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 100666179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).