ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate

C9H11N3O4S — CID 60713581

IUPACethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESC#CCNS(=O)(=O)c1[nH]ncc1C(=O)OCC
InChIInChI=1S/C9H11N3O4S/c1-3-5-11-17(14,15)8-7(6-10-12-8)9(13)16-4-2/h1,6,11H,4-5H2,2H3,(H,10,12)
InChIKeyMRDSQTPFNAUUSZ-UHFFFAOYSA-N
MW257.27 g/mol
LogP-0.50
Rot. Bonds5

About ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate

ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate (PubChem CID 60713581) has the molecular formula C9H11N3O4S and a molecular weight of 257.27 g/mol. Its IUPAC name is ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate
PubChem CID60713581
Molecular FormulaC9H11N3O4S
Molecular Weight257.27 g/mol
Exact Mass257.05
IUPAC Nameethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate
SMILESC#CCNS(=O)(=O)c1[nH]ncc1C(=O)OCC
InChIInChI=1S/C9H11N3O4S/c1-3-5-11-17(14,15)8-7(6-10-12-8)9(13)16-4-2/h1,6,11H,4-5H2,2H3,(H,10,12)
InChIKeyMRDSQTPFNAUUSZ-UHFFFAOYSA-N
XLogP-0.50
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(cyclopropylmethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60727337
ethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 119989814
ethyl 5-[(4-methylphenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 171146060
ethyl 5-[3-(ethylamino)propylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 61403878
ethyl 5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 63967060
ethyl 5-(butan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60712845
ethyl 5-[(2-amino-2-oxoethoxy)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 112672393
ethyl 5-(2-methylbutan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60713518
ethyl 5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 60713652
ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride
CID 119981227
ethyl 5-(dimethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 51330519
ethyl 5-(1-hydroxypentan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 115755167

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate (CID 60713581) is ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate is C#CCNS(=O)(=O)c1[nH]ncc1C(=O)OCC.
What is the InChIKey of ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate?
The InChIKey is MRDSQTPFNAUUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4S/c1-3-5-11-17(14,15)8-7(6-10-12-8)9(13)16-4-2/h1,6,11H,4-5H2,2H3,(H,10,12).
What are the key properties of ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate has a molecular weight of 257.27 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 60713581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).