(1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol

C19H27N3O3 — CID 129448778

IUPAC(1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol
SMILESCOc1ccc(OC)c([C@H](O)CN2CCC[C@H]2Cn2cc(C)cn2)c1
InChIInChI=1S/C19H27N3O3/c1-14-10-20-22(11-14)12-15-5-4-8-21(15)13-18(23)17-9-16(24-2)6-7-19(17)25-3/h6-7,9-11,15,18,23H,4-5,8,12-13H2,1-3H3/t15-,18+/m0/s1
InChIKeyJNANMQNDXQQTCQ-MAUKXSAKSA-N
MW345.44 g/mol
LogP2.41
Rot. Bonds7

About (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol

(1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol (PubChem CID 129448778) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol
PubChem CID129448778
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol
SMILESCOc1ccc(OC)c([C@H](O)CN2CCC[C@H]2Cn2cc(C)cn2)c1
InChIInChI=1S/C19H27N3O3/c1-14-10-20-22(11-14)12-15-5-4-8-21(15)13-18(23)17-9-16(24-2)6-7-19(17)25-3/h6-7,9-11,15,18,23H,4-5,8,12-13H2,1-3H3/t15-,18+/m0/s1
InChIKeyJNANMQNDXQQTCQ-MAUKXSAKSA-N
XLogP2.41
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1S)-1-(2-methoxy-5-methylphenyl)-2-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanol
CID 95609211
1-(2,5-dimethoxyphenyl)-2-(2,4-dimethylpiperidin-1-yl)ethanol
CID 62332362
(2R)-1-(4-methylpiperidin-1-yl)-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol
CID 95610418
4-[(2S)-2-hydroxy-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propoxy]benzonitrile
CID 95609524
(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-phenylmethoxypropan-2-ol
CID 100842291
(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-phenoxypropan-2-ol
CID 100841531
(3S)-3-(2-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95349872
(2S)-1-[benzyl(methyl)amino]-3-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol
CID 100842295
(2R)-1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842296
(2S)-1-(furan-2-ylmethoxy)-3-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-2-ol
CID 95610423
4-(4-methoxyphenyl)-1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]butan-1-one
CID 95605795
(1S)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-(2-fluorophenyl)ethanol
CID 34191043

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol?
The IUPAC name of (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol (CID 129448778) is (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol is COc1ccc(OC)c([C@H](O)CN2CCC[C@H]2Cn2cc(C)cn2)c1.
What is the InChIKey of (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol?
The InChIKey is JNANMQNDXQQTCQ-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-14-10-20-22(11-14)12-15-5-4-8-21(15)13-18(23)17-9-16(24-2)6-7-19(17)25-3/h6-7,9-11,15,18,23H,4-5,8,12-13H2,1-3H3/t15-,18+/m0/s1.
What are the key properties of (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol?
(1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol has a molecular weight of 345.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,5-dimethoxyphenyl)-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanol is sourced from PubChem (CID 129448778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).