3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide

C15H21N3O2S — CID 75477027

IUPAC3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide
SMILESC#CCN(CC#C)S(=O)(=O)c1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C15H21N3O2S/c1-7-9-17(10-8-2)21(19,20)15-13(5)16-18(14(15)6)11-12(3)4/h1-2,12H,9-11H2,3-6H3
InChIKeyCEXIGBUXPVOEQN-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.41
Rot. Bonds6

About 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide

3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide (PubChem CID 75477027) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide
PubChem CID75477027
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide
SMILESC#CCN(CC#C)S(=O)(=O)c1c(C)nn(CC(C)C)c1C
InChIInChI=1S/C15H21N3O2S/c1-7-9-17(10-8-2)21(19,20)15-13(5)16-18(14(15)6)11-12(3)4/h1-2,12H,9-11H2,3-6H3
InChIKeyCEXIGBUXPVOEQN-UHFFFAOYSA-N
XLogP1.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide (CID 75477027) is 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide is C#CCN(CC#C)S(=O)(=O)c1c(C)nn(CC(C)C)c1C.
What is the InChIKey of 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide?
The InChIKey is CEXIGBUXPVOEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-7-9-17(10-8-2)21(19,20)15-13(5)16-18(14(15)6)11-12(3)4/h1-2,12H,9-11H2,3-6H3.
What are the key properties of 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide?
3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide has a molecular weight of 307.42 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-methylpropyl)-N,N-bis(prop-2-ynyl)pyrazole-4-sulfonamide is sourced from PubChem (CID 75477027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).