1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide

C9H13N3O2S — CID 55028509

IUPAC1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide
SMILESC#CCNS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C9H13N3O2S/c1-5-6-10-15(13,14)9-7(2)11-12(4)8(9)3/h1,10H,6H2,2-4H3
InChIKeyRXBOBQJAXDLEEK-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.05
Rot. Bonds3

About 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide

1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide (PubChem CID 55028509) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide
PubChem CID55028509
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide
SMILESC#CCNS(=O)(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C9H13N3O2S/c1-5-6-10-15(13,14)9-7(2)11-12(4)8(9)3/h1,10H,6H2,2-4H3
InChIKeyRXBOBQJAXDLEEK-UHFFFAOYSA-N
XLogP-0.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-trimethyl-N-[2-(methylamino)ethyl]pyrazole-4-sulfonamide
CID 62658927
1,3,5-trimethyl-N-[2-(propylamino)ethyl]pyrazole-4-sulfonamide
CID 55100929
N-(2-ethylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 115613419
N-(2-cyanopropyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62653855
N-(3-amino-2-methylpropyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 62666487
N-(4-amino-2,2-dimethylbutyl)-1,3,5-trimethylpyrazole-4-sulfonamide
CID 106141584
N-[2-(2-methoxyethylamino)ethyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 83040038
N'-hydroxy-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]propanimidamide
CID 76953266
1,3,5-trimethyl-N-(7-oxooctyl)pyrazole-4-sulfonamide
CID 126821597
N-[(3,5-difluorophenyl)methyl]-1,3,5-trimethylpyrazole-4-sulfonamide
CID 154837399
1,3,5-trimethyl-N-(3-propan-2-yloxypropyl)pyrazole-4-sulfonamide
CID 19684327
2-[[2-[(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]acetyl]amino]acetic acid
CID 43387800

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide?
The IUPAC name of 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide (CID 55028509) is 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide.
What is the SMILES notation for 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide?
The canonical SMILES for 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide is C#CCNS(=O)(=O)c1c(C)nn(C)c1C.
What is the InChIKey of 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide?
The InChIKey is RXBOBQJAXDLEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-5-6-10-15(13,14)9-7(2)11-12(4)8(9)3/h1,10H,6H2,2-4H3.
What are the key properties of 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide?
1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide has a molecular weight of 227.29 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-N-prop-2-ynylpyrazole-4-sulfonamide is sourced from PubChem (CID 55028509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).