butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate

C9H15N3O4S — CID 65382029

IUPACbutan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
SMILESCCC(C)OC(=O)c1n[nH]c(C)c1S(N)(=O)=O
InChIInChI=1S/C9H15N3O4S/c1-4-5(2)16-9(13)7-8(17(10,14)15)6(3)11-12-7/h5H,4H2,1-3H3,(H,11,12)(H2,10,14,15)
InChIKeyKVRRNCXBRODLJH-UHFFFAOYSA-N
MW261.30 g/mol
LogP0.32
Rot. Bonds4

About butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate

butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate (PubChem CID 65382029) has the molecular formula C9H15N3O4S and a molecular weight of 261.30 g/mol. Its IUPAC name is butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
PubChem CID65382029
Molecular FormulaC9H15N3O4S
Molecular Weight261.30 g/mol
Exact Mass261.08
IUPAC Namebutan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
SMILESCCC(C)OC(=O)c1n[nH]c(C)c1S(N)(=O)=O
InChIInChI=1S/C9H15N3O4S/c1-4-5(2)16-9(13)7-8(17(10,14)15)6(3)11-12-7/h5H,4H2,1-3H3,(H,11,12)(H2,10,14,15)
InChIKeyKVRRNCXBRODLJH-UHFFFAOYSA-N
XLogP0.32
TPSA115.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

pentan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 102988336
5-methyl-N-(2-methylbutyl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387504
5-methyl-N-(2-methylpentan-3-yl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65388989
octan-2-yl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 65374892
N-heptan-2-yl-5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387069
ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65379797
5-methyl-N-(4-methylpentyl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65386939
5-methyl-N-(2-methylsulfinylpropyl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 113484535
pentyl 5-propan-2-yl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65382504
2-(2-methylpropoxy)ethyl 4-chlorosulfonyl-5-methyl-1H-pyrazole-3-carboxylate
CID 106450810
3-(azocane-1-carbonyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 65374466
1-ethoxypropan-2-yl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 103491170

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The IUPAC name of butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate (CID 65382029) is butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate is CCC(C)OC(=O)c1n[nH]c(C)c1S(N)(=O)=O.
What is the InChIKey of butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The InChIKey is KVRRNCXBRODLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O4S/c1-4-5(2)16-9(13)7-8(17(10,14)15)6(3)11-12-7/h5H,4H2,1-3H3,(H,11,12)(H2,10,14,15).
What are the key properties of butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate has a molecular weight of 261.30 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 5-methyl-4-sulfamoyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 65382029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).