ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate

C10H17N3O4S — CID 113444020

IUPACethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccnn1C
InChIInChI=1S/C10H17N3O4S/c1-3-17-10(14)5-4-7-12-18(15,16)9-6-8-11-13(9)2/h6,8,12H,3-5,7H2,1-2H3
InChIKeyQVRKBCBKYOGOKB-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.04
Rot. Bonds7

About ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate

ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate (PubChem CID 113444020) has the molecular formula C10H17N3O4S and a molecular weight of 275.33 g/mol. Its IUPAC name is ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate
PubChem CID113444020
Molecular FormulaC10H17N3O4S
Molecular Weight275.33 g/mol
Exact Mass275.09
IUPAC Nameethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate
SMILESCCOC(=O)CCCNS(=O)(=O)c1ccnn1C
InChIInChI=1S/C10H17N3O4S/c1-3-17-10(14)5-4-7-12-18(15,16)9-6-8-11-13(9)2/h6,8,12H,3-5,7H2,1-2H3
InChIKeyQVRKBCBKYOGOKB-UHFFFAOYSA-N
XLogP0.04
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid
CID 107039415
N-(5-aminopentyl)-2-methylpyrazole-3-sulfonamide
CID 104709354
N-(6-hydroxyhexyl)-2-methylpyrazole-3-sulfonamide
CID 113451663
N-(6-bromohexyl)-2-methylpyrazole-3-sulfonamide
CID 107848847
2-methyl-N-[3-(methylamino)propyl]pyrazole-3-sulfonamide
CID 104709474
5-[(2-methylpyrazol-3-yl)sulfonylamino]pentanimidamide
CID 113444065
N-(5-chloropentyl)-2-methylpyrazole-3-sulfonamide
CID 107322765
2-[(2-methylpyrazol-3-yl)sulfonylamino]acetamide
CID 104709783
2-methyl-N-[2-(propylamino)ethyl]pyrazole-3-sulfonamide
CID 104710231
N-(4-bromopentyl)-2-methylpyrazole-3-sulfonamide
CID 106135642
2-methyl-N-[2-(propan-2-ylamino)ethyl]pyrazole-3-sulfonamide
CID 104710232
N-[2-(2-methoxyethylamino)ethyl]-2-methylpyrazole-3-sulfonamide
CID 113444011

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate?
The IUPAC name of ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate (CID 113444020) is ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate.
What is the SMILES notation for ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate?
The canonical SMILES for ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate is CCOC(=O)CCCNS(=O)(=O)c1ccnn1C.
What is the InChIKey of ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate?
The InChIKey is QVRKBCBKYOGOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O4S/c1-3-17-10(14)5-4-7-12-18(15,16)9-6-8-11-13(9)2/h6,8,12H,3-5,7H2,1-2H3.
What are the key properties of ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate?
ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate has a molecular weight of 275.33 g/mol, XLogP of 0.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate is sourced from PubChem (CID 113444020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).