N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide

C21H21N5O3S — CID 118025095

IUPACN-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccnc(-c2cn(C)c(=O)c3ccc(-c4cn[nH]c4C)cc23)c1
InChIInChI=1S/C21H21N5O3S/c1-4-30(28,29)25-15-7-8-22-20(10-15)19-12-26(3)21(27)16-6-5-14(9-17(16)19)18-11-23-24-13(18)2/h5-12H,4H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVRYXRGQKZGCPTK-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.06
Rot. Bonds5

About N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide

N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide (PubChem CID 118025095) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
PubChem CID118025095
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC NameN-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccnc(-c2cn(C)c(=O)c3ccc(-c4cn[nH]c4C)cc23)c1
InChIInChI=1S/C21H21N5O3S/c1-4-30(28,29)25-15-7-8-22-20(10-15)19-12-26(3)21(27)16-6-5-14(9-17(16)19)18-11-23-24-13(18)2/h5-12H,4H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyVRYXRGQKZGCPTK-UHFFFAOYSA-N
XLogP3.06
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide?
The IUPAC name of N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide (CID 118025095) is N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide.
What is the SMILES notation for N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide?
The canonical SMILES for N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccnc(-c2cn(C)c(=O)c3ccc(-c4cn[nH]c4C)cc23)c1.
What is the InChIKey of N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide?
The InChIKey is VRYXRGQKZGCPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-4-30(28,29)25-15-7-8-22-20(10-15)19-12-26(3)21(27)16-6-5-14(9-17(16)19)18-11-23-24-13(18)2/h5-12H,4H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide?
N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide has a molecular weight of 423.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methyl-6-(5-methyl-1H-pyrazol-4-yl)-1-oxoisoquinolin-4-yl]-4-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 118025095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).