2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one

C26H27N7O3 — CID 144824029

IUPAC2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(/C(C)=N\O)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2c1NCC=C2
InChIInChI=1S/C19H18N2O2.C7H9N5O/c1-3-15-12-14-8-7-11-17(13(2)20-23)18(14)19(22)21(15)16-9-5-4-6-10-16;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-12,23H,3H2,1-2H3;1,3,10H,2H2,(H2,8,11)(H2,9,13)/b20-13-;
InChIKeyHGCOPPVUULGFAW-MASIZSFYSA-N
MW485.55 g/mol
LogP3.21
Rot. Bonds4

About 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one

2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one (PubChem CID 144824029) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one
PubChem CID144824029
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(/C(C)=N\O)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2c1NCC=C2
InChIInChI=1S/C19H18N2O2.C7H9N5O/c1-3-15-12-14-8-7-11-17(13(2)20-23)18(14)19(22)21(15)16-9-5-4-6-10-16;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-12,23H,3H2,1-2H3;1,3,10H,2H2,(H2,8,11)(H2,9,13)/b20-13-;
InChIKeyHGCOPPVUULGFAW-MASIZSFYSA-N
XLogP3.21
TPSA153.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-(1-ethylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144823985
2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one
CID 144927019
2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(2-aminoethyl)-8-chloro-3-ethylisoquinolin-1-one
CID 144824131
2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;6-ethyl-3-ethynyl-5-phenyl-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 145057620
2-amino-N-[1-[1-oxo-2-phenyl-8-(2-phenylethynyl)isoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144825002
2-amino-N-[1-(8-amino-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144824375
2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-ethyl-3-phenyl-5-prop-1-ynylfuro[2,3-d]pyrimidin-4-one
CID 145057354
2-amino-N-[1-[8-(3,3-diethoxyprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144927086
2-amino-N-[1-[8-[2-(1-methylindol-3-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144824481
2-aminopyrazolo[1,5-a]pyridine-3-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415656
7-aminoimidazo[1,2-c]pyrimidine-8-carboxamide;3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 144927130
7-aminopyrazolo[1,5-b][1,2,4]triazine-8-carboxamide;8-chloro-3-ethyl-2-phenylisoquinolin-1-one
CID 145415648

Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one (CID 144824029) is 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one is CCc1cc2cccc(/C(C)=N\O)c2c(=O)n1-c1ccccc1.NC(=O)c1c(N)nn2c1NCC=C2.
What is the InChIKey of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one?
The InChIKey is HGCOPPVUULGFAW-MASIZSFYSA-N. The full InChI is InChI=1S/C19H18N2O2.C7H9N5O/c1-3-15-12-14-8-7-11-17(13(2)20-23)18(14)19(22)21(15)16-9-5-4-6-10-16;8-5-4(6(9)13)7-10-2-1-3-12(7)11-5/h4-12,23H,3H2,1-2H3;1,3,10H,2H2,(H2,8,11)(H2,9,13)/b20-13-;.
What are the key properties of 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one?
2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one has a molecular weight of 485.55 g/mol, XLogP of 3.21, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide;3-ethyl-8-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144824029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).