N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide

C17H20N4O2S — CID 131949499

IUPACN-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)Cc2cccc3cnccc23)cn1
InChIInChI=1S/C17H20N4O2S/c1-3-9-21-13-16(11-19-21)24(22,23)20(2)12-15-6-4-5-14-10-18-8-7-17(14)15/h4-8,10-11,13H,3,9,12H2,1-2H3
InChIKeyNCJCYQNTDPPGSE-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.66
Rot. Bonds6

About N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide

N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide (PubChem CID 131949499) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide
PubChem CID131949499
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide
SMILESCCCn1cc(S(=O)(=O)N(C)Cc2cccc3cnccc23)cn1
InChIInChI=1S/C17H20N4O2S/c1-3-9-21-13-16(11-19-21)24(22,23)20(2)12-15-6-4-5-14-10-18-8-7-17(14)15/h4-8,10-11,13H,3,9,12H2,1-2H3
InChIKeyNCJCYQNTDPPGSE-UHFFFAOYSA-N
XLogP2.66
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide?
The IUPAC name of N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide (CID 131949499) is N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide?
The canonical SMILES for N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide is CCCn1cc(S(=O)(=O)N(C)Cc2cccc3cnccc23)cn1.
What is the InChIKey of N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide?
The InChIKey is NCJCYQNTDPPGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-3-9-21-13-16(11-19-21)24(22,23)20(2)12-15-6-4-5-14-10-18-8-7-17(14)15/h4-8,10-11,13H,3,9,12H2,1-2H3.
What are the key properties of N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide?
N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide has a molecular weight of 344.44 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-5-ylmethyl)-N-methyl-1-propylpyrazole-4-sulfonamide is sourced from PubChem (CID 131949499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).