4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide

C19H16N6O — CID 134276641

IUPAC4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(-c2cnn(-c3cnc(N)c4ccccc34)c2)cc1
InChIInChI=1S/C19H16N6O/c20-18(24-26)13-7-5-12(6-8-13)14-9-23-25(11-14)17-10-22-19(21)16-4-2-1-3-15(16)17/h1-11,26H,(H2,20,24)(H2,21,22)
InChIKeyXUAKEMNOOLPPRT-UHFFFAOYSA-N
MW344.38 g/mol
LogP2.76
Rot. Bonds3

About 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide

4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide (PubChem CID 134276641) has the molecular formula C19H16N6O and a molecular weight of 344.38 g/mol. Its IUPAC name is 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide
PubChem CID134276641
Molecular FormulaC19H16N6O
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Name4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide
SMILESN/C(=N\O)c1ccc(-c2cnn(-c3cnc(N)c4ccccc34)c2)cc1
InChIInChI=1S/C19H16N6O/c20-18(24-26)13-7-5-12(6-8-13)14-9-23-25(11-14)17-10-22-19(21)16-4-2-1-3-15(16)17/h1-11,26H,(H2,20,24)(H2,21,22)
InChIKeyXUAKEMNOOLPPRT-UHFFFAOYSA-N
XLogP2.76
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide (CID 134276641) is 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide is N/C(=N\O)c1ccc(-c2cnn(-c3cnc(N)c4ccccc34)c2)cc1.
What is the InChIKey of 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XUAKEMNOOLPPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O/c20-18(24-26)13-7-5-12(6-8-13)14-9-23-25(11-14)17-10-22-19(21)16-4-2-1-3-15(16)17/h1-11,26H,(H2,20,24)(H2,21,22).
What are the key properties of 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide?
4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 344.38 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-aminoisoquinolin-4-yl)pyrazol-4-yl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 134276641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).