3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide

C32H33N9O3 — CID 144926755

IUPAC3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide
SMILESC=CCNc1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#Cc3cnn(CC(N)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20N4O2.C8H13N5O/c1-2-20-13-19-8-6-7-18(12-11-17-14-26-27(15-17)16-22(25)29)23(19)24(30)28(20)21-9-4-3-5-10-21;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h3-10,13-15H,2,16H2,1H3,(H2,25,29);3,11H,1,4H2,2H3,(H2,9,12)(H2,10,14)
InChIKeyDDNIJUQVKXUOMA-UHFFFAOYSA-N
MW591.68 g/mol
LogP2.33
Rot. Bonds8

About 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide

3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide (PubChem CID 144926755) has the molecular formula C32H33N9O3 and a molecular weight of 591.68 g/mol. Its IUPAC name is 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide
PubChem CID144926755
Molecular FormulaC32H33N9O3
Molecular Weight591.68 g/mol
Exact Mass591.27
IUPAC Name3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide
SMILESC=CCNc1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#Cc3cnn(CC(N)=O)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H20N4O2.C8H13N5O/c1-2-20-13-19-8-6-7-18(12-11-17-14-26-27(15-17)16-22(25)29)23(19)24(30)28(20)21-9-4-3-5-10-21;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h3-10,13-15H,2,16H2,1H3,(H2,25,29);3,11H,1,4H2,2H3,(H2,9,12)(H2,10,14)
InChIKeyDDNIJUQVKXUOMA-UHFFFAOYSA-N
XLogP2.33
TPSA181.87 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclopentylethynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144927141
3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;8-(2-cyclohexylethynyl)-3-ethyl-2-phenylisoquinolin-1-one
CID 144926622
3-amino-1-methyl-N-[1-[8-(3-methylbut-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
CID 144926864
3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-ethyl-5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-3-phenylquinazolin-4-one
CID 144926706
3-amino-1-methyl-N-[1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
CID 144926616
3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(3-methylimidazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824743
7-aminoimidazo[1,2-c]pyrimidine-8-carboxamide;3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 144927130
3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;5-[2-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]ethynyl]-2-ethyl-3-phenylquinazolin-4-one
CID 144927214
3-amino-1-methyl-5-[(Z)-prop-2-enylideneamino]pyrazole-4-carboxamide;3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824442
3-ethyl-8-[2-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrazol-4-yl]ethynyl]-2-phenylisoquinolin-1-one
CID 144927091
3-amino-1-methyl-N-[1-[4-oxo-5-[2-(2-oxo-1H-pyridin-4-yl)ethynyl]-3-phenylquinazolin-2-yl]ethyl]-5-(prop-2-enylamino)pyrazole-4-carboxamide
CID 144824505
1,4-dimethyl-5-N-prop-2-enylpyrazole-3,5-diamine;N-[1-[8-[2-(3-methylimidazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]formamide
CID 144927184

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide?
The IUPAC name of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide (CID 144926755) is 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide.
What is the SMILES notation for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide?
The canonical SMILES for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide is C=CCNc1c(C(N)=O)c(N)nn1C.CCc1cc2cccc(C#Cc3cnn(CC(N)=O)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide?
The InChIKey is DDNIJUQVKXUOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2.C8H13N5O/c1-2-20-13-19-8-6-7-18(12-11-17-14-26-27(15-17)16-22(25)29)23(19)24(30)28(20)21-9-4-3-5-10-21;1-3-4-11-8-5(7(10)14)6(9)12-13(8)2/h3-10,13-15H,2,16H2,1H3,(H2,25,29);3,11H,1,4H2,2H3,(H2,9,12)(H2,10,14).
What are the key properties of 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide?
3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide has a molecular weight of 591.68 g/mol, XLogP of 2.33, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-5-(prop-2-enylamino)pyrazole-4-carboxamide;2-[4-[2-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)ethynyl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 144926755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).