N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide

C13H12N4O2S — CID 61285120

IUPACN-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCc1ccn[nH]1)c1cccc2cnccc12
InChIInChI=1S/C13H12N4O2S/c18-20(19,16-9-11-4-7-15-17-11)13-3-1-2-10-8-14-6-5-12(10)13/h1-8,16H,9H2,(H,15,17)
InChIKeyHBNLTRCBNSKGFD-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.44
Rot. Bonds4

About N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide

N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide (PubChem CID 61285120) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide
PubChem CID61285120
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC NameN-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide
SMILESO=S(=O)(NCc1ccn[nH]1)c1cccc2cnccc12
InChIInChI=1S/C13H12N4O2S/c18-20(19,16-9-11-4-7-15-17-11)13-3-1-2-10-8-14-6-5-12(10)13/h1-8,16H,9H2,(H,15,17)
InChIKeyHBNLTRCBNSKGFD-UHFFFAOYSA-N
XLogP1.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide (CID 61285120) is N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide is O=S(=O)(NCc1ccn[nH]1)c1cccc2cnccc12.
What is the InChIKey of N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide?
The InChIKey is HBNLTRCBNSKGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c18-20(19,16-9-11-4-7-15-17-11)13-3-1-2-10-8-14-6-5-12(10)13/h1-8,16H,9H2,(H,15,17).
What are the key properties of N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide?
N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide has a molecular weight of 288.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-5-ylmethyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 61285120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).