3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile

C19H19N5O3 — CID 158189136

IUPAC3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CC[C@@H](n3cccn3)C2)c2cc(C(O)CO)ncc2CC1=O
InChIInChI=1S/C19H19N5O3/c20-8-15-17(26)6-12-9-21-16(18(27)11-25)7-14(12)19(15)23-5-2-13(10-23)24-4-1-3-22-24/h1,3-4,7,9,13,18,25,27H,2,5-6,10-11H2/t13-,18?/m1/s1
InChIKeyFZNHOMFUASEYLS-YJJYDOSJSA-N
MW365.39 g/mol
LogP0.61
Rot. Bonds4

About 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile

3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile (PubChem CID 158189136) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile
PubChem CID158189136
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(N2CC[C@@H](n3cccn3)C2)c2cc(C(O)CO)ncc2CC1=O
InChIInChI=1S/C19H19N5O3/c20-8-15-17(26)6-12-9-21-16(18(27)11-25)7-14(12)19(15)23-5-2-13(10-23)24-4-1-3-22-24/h1,3-4,7,9,13,18,25,27H,2,5-6,10-11H2/t13-,18?/m1/s1
InChIKeyFZNHOMFUASEYLS-YJJYDOSJSA-N
XLogP0.61
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile (CID 158189136) is 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile is N#CC1=C(N2CC[C@@H](n3cccn3)C2)c2cc(C(O)CO)ncc2CC1=O.
What is the InChIKey of 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile?
The InChIKey is FZNHOMFUASEYLS-YJJYDOSJSA-N. The full InChI is InChI=1S/C19H19N5O3/c20-8-15-17(26)6-12-9-21-16(18(27)11-25)7-14(12)19(15)23-5-2-13(10-23)24-4-1-3-22-24/h1,3-4,7,9,13,18,25,27H,2,5-6,10-11H2/t13-,18?/m1/s1.
What are the key properties of 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile?
3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile has a molecular weight of 365.39 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158189136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).