ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride

C12H23ClN4O4S — CID 119981227

IUPACethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NC(CC)(CC)CN.Cl
InChIInChI=1S/C12H22N4O4S.ClH/c1-4-12(5-2,8-13)16-21(18,19)10-9(7-14-15-10)11(17)20-6-3;/h7,16H,4-6,8,13H2,1-3H3,(H,14,15);1H
InChIKeyFNGLMIIBYAKFHM-UHFFFAOYSA-N
MW354.86 g/mol
LogP0.80
Rot. Bonds8

About ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride

ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride (PubChem CID 119981227) has the molecular formula C12H23ClN4O4S and a molecular weight of 354.86 g/mol. Its IUPAC name is ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride
PubChem CID119981227
Molecular FormulaC12H23ClN4O4S
Molecular Weight354.86 g/mol
Exact Mass354.11
IUPAC Nameethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NC(CC)(CC)CN.Cl
InChIInChI=1S/C12H22N4O4S.ClH/c1-4-12(5-2,8-13)16-21(18,19)10-9(7-14-15-10)11(17)20-6-3;/h7,16H,4-6,8,13H2,1-3H3,(H,14,15);1H
InChIKeyFNGLMIIBYAKFHM-UHFFFAOYSA-N
XLogP0.80
TPSA127.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-(2-methylbutan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60713518
ethyl 5-[(2-amino-2-ethylbutyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 119989814
ethyl 5-(2-cyclopropylpropan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 103835883
ethyl 5-(butan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60712845
ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60713581
ethyl 5-(cyclopropylmethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60727337
ethyl 5-[(2-amino-2-oxoethoxy)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 112672393
ethyl 5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 60713652
ethyl 5-(dimethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 51330519
ethyl 5-(1-hydroxypentan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 115755167
ethyl 5-[(4-methylphenyl)methylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 171146060
ethyl 5-[3-(ethylamino)propylsulfamoyl]-1H-pyrazole-4-carboxylate
CID 61403878

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride (CID 119981227) is ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride is CCOC(=O)c1cn[nH]c1S(=O)(=O)NC(CC)(CC)CN.Cl.
What is the InChIKey of ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride?
The InChIKey is FNGLMIIBYAKFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O4S.ClH/c1-4-12(5-2,8-13)16-21(18,19)10-9(7-14-15-10)11(17)20-6-3;/h7,16H,4-6,8,13H2,1-3H3,(H,14,15);1H.
What are the key properties of ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride?
ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride has a molecular weight of 354.86 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride is sourced from PubChem (CID 119981227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).