1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol

C20H28N4O — CID 56780817

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCn1cc(C2CCCN2CC(O)CN2CCc3ccccc3C2)cn1
InChIInChI=1S/C20H28N4O/c1-22-12-18(11-21-22)20-7-4-9-24(20)15-19(25)14-23-10-8-16-5-2-3-6-17(16)13-23/h2-3,5-6,11-12,19-20,25H,4,7-10,13-15H2,1H3
InChIKeyPQPPEEOSDITJBL-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.98
Rot. Bonds5

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 56780817) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
PubChem CID56780817
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCn1cc(C2CCCN2CC(O)CN2CCc3ccccc3C2)cn1
InChIInChI=1S/C20H28N4O/c1-22-12-18(11-21-22)20-7-4-9-24(20)15-19(25)14-23-10-8-16-5-2-3-6-17(16)13-23/h2-3,5-6,11-12,19-20,25H,4,7-10,13-15H2,1H3
InChIKeyPQPPEEOSDITJBL-UHFFFAOYSA-N
XLogP1.98
TPSA44.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 129427408
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]propan-2-ol
CID 129426117
1-(4-methoxyphenoxy)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 56825195
(2S)-1-(4-fluorophenoxy)-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 95569820
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-phenylpyrazol-1-yl)propan-2-ol
CID 109411582
(2S)-1-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95570869
(1R)-1-(3-fluorophenyl)-2-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanol
CID 95308653
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-phenylpiperidin-1-yl)propan-2-ol
CID 175811247
4-[(2S)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 95569846
4-[(2R)-2-hydroxy-3-[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 100844016
(6S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(1-methylpyrazol-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 138634463
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-pyrrol-1-ylpyrazol-1-yl)propan-2-ol
CID 97243264

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol (CID 56780817) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol is Cn1cc(C2CCCN2CC(O)CN2CCc3ccccc3C2)cn1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is PQPPEEOSDITJBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O/c1-22-12-18(11-21-22)20-7-4-9-24(20)15-19(25)14-23-10-8-16-5-2-3-6-17(16)13-23/h2-3,5-6,11-12,19-20,25H,4,7-10,13-15H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 340.47 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 56780817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).