1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide

C12H17N5O2S — CID 131949227

IUPAC1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide
SMILESCc1cnccc1NCCNS(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C12H17N5O2S/c1-10-7-13-4-3-12(10)14-5-6-16-20(18,19)11-8-15-17(2)9-11/h3-4,7-9,16H,5-6H2,1-2H3,(H,13,14)
InChIKeyCCPLXLQNVPVRPY-UHFFFAOYSA-N
MW295.37 g/mol
LogP0.51
Rot. Bonds6

About 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide

1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide (PubChem CID 131949227) has the molecular formula C12H17N5O2S and a molecular weight of 295.37 g/mol. Its IUPAC name is 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide
PubChem CID131949227
Molecular FormulaC12H17N5O2S
Molecular Weight295.37 g/mol
Exact Mass295.11
IUPAC Name1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide
SMILESCc1cnccc1NCCNS(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C12H17N5O2S/c1-10-7-13-4-3-12(10)14-5-6-16-20(18,19)11-8-15-17(2)9-11/h3-4,7-9,16H,5-6H2,1-2H3,(H,13,14)
InChIKeyCCPLXLQNVPVRPY-UHFFFAOYSA-N
XLogP0.51
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide (CID 131949227) is 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide is Cc1cnccc1NCCNS(=O)(=O)c1cnn(C)c1.
What is the InChIKey of 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide?
The InChIKey is CCPLXLQNVPVRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2S/c1-10-7-13-4-3-12(10)14-5-6-16-20(18,19)11-8-15-17(2)9-11/h3-4,7-9,16H,5-6H2,1-2H3,(H,13,14).
What are the key properties of 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide?
1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide has a molecular weight of 295.37 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 131949227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).