N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide

C9H10N4O2S — CID 100680091

IUPACN-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide
SMILESC#CCN(CC#N)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C9H10N4O2S/c1-3-5-13(6-4-10)16(14,15)9-7-11-12(2)8-9/h1,7-8H,5-6H2,2H3
InChIKeyYMMHEFPJLATPSF-UHFFFAOYSA-N
MW238.27 g/mol
LogP-0.43
Rot. Bonds4

About N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide

N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide (PubChem CID 100680091) has the molecular formula C9H10N4O2S and a molecular weight of 238.27 g/mol. Its IUPAC name is N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide
PubChem CID100680091
Molecular FormulaC9H10N4O2S
Molecular Weight238.27 g/mol
Exact Mass238.05
IUPAC NameN-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide
SMILESC#CCN(CC#N)S(=O)(=O)c1cnn(C)c1
InChIInChI=1S/C9H10N4O2S/c1-3-5-13(6-4-10)16(14,15)9-7-11-12(2)8-9/h1,7-8H,5-6H2,2H3
InChIKeyYMMHEFPJLATPSF-UHFFFAOYSA-N
XLogP-0.43
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide?
The IUPAC name of N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide (CID 100680091) is N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide?
The canonical SMILES for N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide is C#CCN(CC#N)S(=O)(=O)c1cnn(C)c1.
What is the InChIKey of N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide?
The InChIKey is YMMHEFPJLATPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O2S/c1-3-5-13(6-4-10)16(14,15)9-7-11-12(2)8-9/h1,7-8H,5-6H2,2H3.
What are the key properties of N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide?
N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide has a molecular weight of 238.27 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-methyl-N-prop-2-ynylpyrazole-4-sulfonamide is sourced from PubChem (CID 100680091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).