(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol

C19H22N4O — CID 97243264

IUPAC(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol
SMILESO[C@@H](CN1CCc2ccccc2C1)Cn1cc(-n2cccc2)cn1
InChIInChI=1S/C19H22N4O/c24-19(14-21-10-7-16-5-1-2-6-17(16)12-21)15-23-13-18(11-20-23)22-8-3-4-9-22/h1-6,8-9,11,13,19,24H,7,10,12,14-15H2/t19-/m0/s1
InChIKeyFJGDAYZOLTXABN-IBGZPJMESA-N
MW322.41 g/mol
LogP2.09
Rot. Bonds5

About (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol

(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol (PubChem CID 97243264) has the molecular formula C19H22N4O and a molecular weight of 322.41 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol
PubChem CID97243264
Molecular FormulaC19H22N4O
Molecular Weight322.41 g/mol
Exact Mass322.18
IUPAC Name(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol
SMILESO[C@@H](CN1CCc2ccccc2C1)Cn1cc(-n2cccc2)cn1
InChIInChI=1S/C19H22N4O/c24-19(14-21-10-7-16-5-1-2-6-17(16)12-21)15-23-13-18(11-20-23)22-8-3-4-9-22/h1-6,8-9,11,13,19,24H,7,10,12,14-15H2/t19-/m0/s1
InChIKeyFJGDAYZOLTXABN-IBGZPJMESA-N
XLogP2.09
TPSA46.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyrazol-1-ylpropan-2-ol
CID 94177110
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-phenylpyrazol-1-yl)propan-2-ol
CID 109411582
(2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]propan-2-ol
CID 99696620
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426117
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-pyridin-2-ylpyrazol-1-yl)propan-2-ol
CID 167840449
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 56780817
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylimidazol-1-yl)propan-2-ol
CID 109411205
2-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3H-isoindol-1-one
CID 90307279
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylindol-1-yl)propan-2-ol
CID 177371282
(2S)-1-(4-pyrrol-1-ylpyrazol-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 97243262
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol (CID 97243264) is (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol is O[C@@H](CN1CCc2ccccc2C1)Cn1cc(-n2cccc2)cn1.
What is the InChIKey of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol?
The InChIKey is FJGDAYZOLTXABN-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4O/c24-19(14-21-10-7-16-5-1-2-6-17(16)12-21)15-23-13-18(11-20-23)22-8-3-4-9-22/h1-6,8-9,11,13,19,24H,7,10,12,14-15H2/t19-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol?
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol has a molecular weight of 322.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol is sourced from PubChem (CID 97243264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).