N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide

C13H20N4O3S — CID 71806216

IUPACN-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(O)c1cccn1C
InChIInChI=1S/C13H20N4O3S/c1-9-13(10(2)17(4)15-9)21(19,20)14-8-12(18)11-6-5-7-16(11)3/h5-7,12,14,18H,8H2,1-4H3
InChIKeyOBQAEFWCEKZBDQ-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.39
Rot. Bonds5

About N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide

N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 71806216) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID71806216
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC NameN-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)NCC(O)c1cccn1C
InChIInChI=1S/C13H20N4O3S/c1-9-13(10(2)17(4)15-9)21(19,20)14-8-12(18)11-6-5-7-16(11)3/h5-7,12,14,18H,8H2,1-4H3
InChIKeyOBQAEFWCEKZBDQ-UHFFFAOYSA-N
XLogP0.39
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide (CID 71806216) is N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide is Cc1nn(C)c(C)c1S(=O)(=O)NCC(O)c1cccn1C.
What is the InChIKey of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is OBQAEFWCEKZBDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-9-13(10(2)17(4)15-9)21(19,20)14-8-12(18)11-6-5-7-16(11)3/h5-7,12,14,18H,8H2,1-4H3.
What are the key properties of N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide?
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 312.40 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 71806216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).