ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate

C14H19N3O4S — CID 136571184

IUPACethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate
SMILESCCOC(=O)C#CCNS(=O)(=O)c1c2c(nn1C)CCCC2
InChIInChI=1S/C14H19N3O4S/c1-3-21-13(18)9-6-10-15-22(19,20)14-11-7-4-5-8-12(11)16-17(14)2/h15H,3-5,7-8,10H2,1-2H3
InChIKeyAQDCOHDZIHCIGD-UHFFFAOYSA-N
MW325.39 g/mol
LogP0.14
Rot. Bonds4

About ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate

ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate (PubChem CID 136571184) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate.

Molecular Properties

Compound Nameethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate
PubChem CID136571184
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC Nameethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate
SMILESCCOC(=O)C#CCNS(=O)(=O)c1c2c(nn1C)CCCC2
InChIInChI=1S/C14H19N3O4S/c1-3-21-13(18)9-6-10-15-22(19,20)14-11-7-4-5-8-12(11)16-17(14)2/h15H,3-5,7-8,10H2,1-2H3
InChIKeyAQDCOHDZIHCIGD-UHFFFAOYSA-N
XLogP0.14
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[(4-methyl-1,3-oxazol-5-yl)methyl]-4,5,6,7-tetrahydroindazole-3-sulfonamide
CID 138018134
N-[(1R,2R)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-sulfonamide
CID 136588374
N-[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-2-methyl-4,5,6,7-tetrahydroindazole-3-sulfonamide
CID 167854843
N-(2-acetyl-1,3-dihydroisoindol-5-yl)-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-sulfonamide
CID 167841593
N-(5-cyclopropyl-2-pyridinyl)-2-methyl-4,5,6,7-tetrahydroindazole-3-sulfonamide
CID 136569966
(2-acetyl-4,5,6,7-tetrahydroindazol-3-yl)methyl acetate
CID 12933225
2-methyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-4,5,6,7-tetrahydroindazole-3-sulfonamide
CID 138018471
(2-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-3-yl) trifluoromethanesulfonate
CID 146491588
1-methyl-1-(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 1482424
2-(cyclopropylmethylamino)-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)acetamide
CID 119822846
2-amino-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)pentanamide
CID 119345963
4-ethoxy-N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)benzamide
CID 30859113

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate?
The IUPAC name of ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate (CID 136571184) is ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate.
What is the SMILES notation for ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate?
The canonical SMILES for ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate is CCOC(=O)C#CCNS(=O)(=O)c1c2c(nn1C)CCCC2.
What is the InChIKey of ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate?
The InChIKey is AQDCOHDZIHCIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-3-21-13(18)9-6-10-15-22(19,20)14-11-7-4-5-8-12(11)16-17(14)2/h15H,3-5,7-8,10H2,1-2H3.
What are the key properties of ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate?
ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate has a molecular weight of 325.39 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methyl-4,5,6,7-tetrahydroindazol-3-yl)sulfonylamino]but-2-ynoate is sourced from PubChem (CID 136571184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).