3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile

C18H17N5O — CID 157361689

IUPAC3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile
SMILESCc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(n2cccn2)C1
InChIInChI=1S/C18H17N5O/c1-12-7-15-13(10-20-12)8-17(24)16(9-19)18(15)22-6-3-14(11-22)23-5-2-4-21-23/h2,4-5,7,10,14H,3,6,8,11H2,1H3
InChIKeyLYPWEKVHXWNLIH-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.89
Rot. Bonds2

About 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile

3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile (PubChem CID 157361689) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile
PubChem CID157361689
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile
SMILESCc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(n2cccn2)C1
InChIInChI=1S/C18H17N5O/c1-12-7-15-13(10-20-12)8-17(24)16(9-19)18(15)22-6-3-14(11-22)23-5-2-4-21-23/h2,4-5,7,10,14H,3,6,8,11H2,1H3
InChIKeyLYPWEKVHXWNLIH-UHFFFAOYSA-N
XLogP1.89
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,2-dihydroxyethyl)-7-oxo-5-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-8H-isoquinoline-6-carbonitrile
CID 158189136
7-morpholin-4-yl-3-oxo-1-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-4H-naphthalene-2-carbonitrile
CID 163499818
7-ethynyl-8-[(3R)-3-pyrazol-1-ylpyrrolidin-1-yl]-5H-quinolin-6-one
CID 164956910
2-methyl-4-(3-pyrazol-1-ylpyrrolidin-1-yl)pyridine
CID 126946437
6-(3-pyrazol-1-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 126946418
5-(7-azaspiro[3.5]nonan-7-yl)-6-ethynyl-3-methyl-8H-isoquinolin-7-one
CID 157246558
5-(7-azaspiro[3.5]nonan-7-yl)-3-methylsulfanyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 159834038
4,5-dimethyl-2-(3-pyrazol-1-ylpyrrolidin-1-yl)-1,3-thiazole
CID 126946675
2-methyl-4-(3-pyrazol-1-ylpyrrolidin-1-yl)pyrazolo[1,5-a]pyrazine
CID 126946467
6-formyl-2-oxo-4-(3-pyrazol-1-ylpyrrolidin-1-yl)-1H-1,7-naphthyridine-3-carbonitrile
CID 175193221
3-methyl-6-(3-pyrazol-1-ylpyrrolidin-1-yl)-1H-pyrimidine-2,4-dione
CID 126946488
2-(6-methyl-3-pyridinyl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95283301

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile (CID 157361689) is 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile is Cc1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(n2cccn2)C1.
What is the InChIKey of 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile?
The InChIKey is LYPWEKVHXWNLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-12-7-15-13(10-20-12)8-17(24)16(9-19)18(15)22-6-3-14(11-22)23-5-2-4-21-23/h2,4-5,7,10,14H,3,6,8,11H2,1H3.
What are the key properties of 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile?
3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile has a molecular weight of 319.37 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-oxo-5-(3-pyrazol-1-ylpyrrolidin-1-yl)-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 157361689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).