6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one

C17H18N4O — CID 154784983

IUPAC6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one
SMILESCn1ncc(CNc2ccc3c(=O)[nH]ccc3c2)c1C1CC1
InChIInChI=1S/C17H18N4O/c1-21-16(11-2-3-11)13(10-20-21)9-19-14-4-5-15-12(8-14)6-7-18-17(15)22/h4-8,10-11,19H,2-3,9H2,1H3,(H,18,22)
InChIKeyZYAKXVRSTXWKGM-UHFFFAOYSA-N
MW294.36 g/mol
LogP2.75
Rot. Bonds4

About 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one

6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one (PubChem CID 154784983) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one
PubChem CID154784983
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one
SMILESCn1ncc(CNc2ccc3c(=O)[nH]ccc3c2)c1C1CC1
InChIInChI=1S/C17H18N4O/c1-21-16(11-2-3-11)13(10-20-21)9-19-14-4-5-15-12(8-14)6-7-18-17(15)22/h4-8,10-11,19H,2-3,9H2,1H3,(H,18,22)
InChIKeyZYAKXVRSTXWKGM-UHFFFAOYSA-N
XLogP2.75
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 146145272
6-cyclopropyl-2H-isoquinolin-1-one
CID 90054240
2-(3-methylimidazol-4-yl)-N-(1-oxo-2H-isoquinolin-6-yl)acetamide
CID 167864856
3-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-N,N,4-trimethylbenzenesulfonamide
CID 167969248
6-[[1-[(2,3-difluoro-4-methylphenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
CID 68593049
6-[[2-[4-(2-cyclopropyl-1-methylimidazol-4-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2H-isoquinolin-1-one
CID 176676438
6-[[4-(benzylamino)cyclohexyl]amino]-2H-isoquinolin-1-one
CID 59226273
7-[(2-propan-2-ylpyrazol-3-yl)methylamino]-2H-isoquinolin-1-one
CID 126815549
6-[[(3R)-1-benzylpyrrolidin-3-yl]amino]-2H-isoquinolin-1-one
CID 59290709
6-[(1-cyclohexylpyrrolidin-3-yl)amino]-2H-isoquinolin-1-one
CID 68593098
N-(1-oxo-2H-isoquinolin-6-yl)cyclohexanecarboxamide
CID 152967795
(5-cyclopropyl-1-methylpyrazol-4-yl)methanamine;dihydrochloride
CID 171340448

Frequently Asked Questions

What is the IUPAC name of 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one (CID 154784983) is 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one is Cn1ncc(CNc2ccc3c(=O)[nH]ccc3c2)c1C1CC1.
What is the InChIKey of 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one?
The InChIKey is ZYAKXVRSTXWKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-21-16(11-2-3-11)13(10-20-21)9-19-14-4-5-15-12(8-14)6-7-18-17(15)22/h4-8,10-11,19H,2-3,9H2,1H3,(H,18,22).
What are the key properties of 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one?
6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one has a molecular weight of 294.36 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-cyclopropyl-1-methylpyrazol-4-yl)methylamino]-2H-isoquinolin-1-one is sourced from PubChem (CID 154784983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).