3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one

C18H18N4O2 — CID 95603596

IUPAC3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H18N4O2/c23-17-15-7-2-1-5-13(15)11-16(20-17)18(24)22-10-3-6-14(22)12-21-9-4-8-19-21/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,20,23)/t14-/m0/s1
InChIKeyOAXKKPCFKHDXCA-AWEZNQCLSA-N
MW322.37 g/mol
LogP2.03
Rot. Bonds3

About 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one

3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one (PubChem CID 95603596) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
PubChem CID95603596
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
SMILESO=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@H]1Cn1cccn1
InChIInChI=1S/C18H18N4O2/c23-17-15-7-2-1-5-13(15)11-16(20-17)18(24)22-10-3-6-14(22)12-21-9-4-8-19-21/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,20,23)/t14-/m0/s1
InChIKeyOAXKKPCFKHDXCA-AWEZNQCLSA-N
XLogP2.03
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-1H-indol-2-yl)-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602704
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95344276
(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122115003
6-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 95603781
1H-imidazol-5-yl-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 97085040
(4-chloro-1H-pyrrol-2-yl)-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95602653
3-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 95309669
1H-indol-6-yl-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95343101
1H-indol-2-yl-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 56820473
(4-bromo-1H-pyrrol-2-yl)-[2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 56778866
2-[2-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]indol-1-yl]acetonitrile
CID 95354686
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95323101

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one (CID 95603596) is 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one is O=C(c1cc2ccccc2c(=O)[nH]1)N1CCC[C@H]1Cn1cccn1.
What is the InChIKey of 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
The InChIKey is OAXKKPCFKHDXCA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N4O2/c23-17-15-7-2-1-5-13(15)11-16(20-17)18(24)22-10-3-6-14(22)12-21-9-4-8-19-21/h1-2,4-5,7-9,11,14H,3,6,10,12H2,(H,20,23)/t14-/m0/s1.
What are the key properties of 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one?
3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one has a molecular weight of 322.37 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 95603596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).