[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

C20H22N4O — CID 95350753

IUPAC[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESCc1cc(C)n(C[C@@H]2CCCN2C(=O)c2nccc3ccccc23)n1
InChIInChI=1S/C20H22N4O/c1-14-12-15(2)24(22-14)13-17-7-5-11-23(17)20(25)19-18-8-4-3-6-16(18)9-10-21-19/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3/t17-/m0/s1
InChIKeyXBKZRNZYVGAREZ-KRWDZBQOSA-N
MW334.42 g/mol
LogP3.35
Rot. Bonds3

About [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone

[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (PubChem CID 95350753) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.

Molecular Properties

Compound Name[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
PubChem CID95350753
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
SMILESCc1cc(C)n(C[C@@H]2CCCN2C(=O)c2nccc3ccccc23)n1
InChIInChI=1S/C20H22N4O/c1-14-12-15(2)24(22-14)13-17-7-5-11-23(17)20(25)19-18-8-4-3-6-16(18)9-10-21-19/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3/t17-/m0/s1
InChIKeyXBKZRNZYVGAREZ-KRWDZBQOSA-N
XLogP3.35
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone with MolForge

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Related Compounds

(3-aminopyrazin-2-yl)-[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 56780200
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(2-methyl-1H-indol-3-yl)methanone
CID 95605939
1-benzofuran-2-yl-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95605865
[2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 56779569
[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 95606018
[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-indol-6-yl)methanone
CID 95606027
[2-(bromomethyl)azepan-1-yl]-isoquinolin-1-ylmethanone
CID 116639380
[(1R)-2,3-dihydro-1H-inden-1-yl]-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95606144
[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-(1H-indol-6-yl)methanone
CID 95602971
3H-benzimidazol-5-yl-[(2R)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95607686
3-[(2R)-1-(isoquinoline-1-carbonyl)piperidin-2-yl]propanoic acid
CID 125118170

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The IUPAC name of [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone (CID 95350753) is [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone.
What is the SMILES notation for [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The canonical SMILES for [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is Cc1cc(C)n(C[C@@H]2CCCN2C(=O)c2nccc3ccccc23)n1.
What is the InChIKey of [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
The InChIKey is XBKZRNZYVGAREZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14-12-15(2)24(22-14)13-17-7-5-11-23(17)20(25)19-18-8-4-3-6-16(18)9-10-21-19/h3-4,6,8-10,12,17H,5,7,11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone?
[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone has a molecular weight of 334.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-isoquinolin-1-ylmethanone is sourced from PubChem (CID 95350753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).