ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate

C14H17ClN6O6S — CID 67865257

IUPACethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)n[nH]c1S(=O)(=O)NC(=O)Nc1nc(C)cc(OC)n1
InChIInChI=1S/C14H17ClN6O6S/c1-4-27-10(22)6-8-11(15)19-20-12(8)28(24,25)21-14(23)18-13-16-7(2)5-9(17-13)26-3/h5H,4,6H2,1-3H3,(H,19,20)(H2,16,17,18,21,23)
InChIKeyXHKXACLAUQDGGY-UHFFFAOYSA-N
MW432.85 g/mol
LogP0.79
Rot. Bonds7

About ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate

ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate (PubChem CID 67865257) has the molecular formula C14H17ClN6O6S and a molecular weight of 432.85 g/mol. Its IUPAC name is ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate
PubChem CID67865257
Molecular FormulaC14H17ClN6O6S
Molecular Weight432.85 g/mol
Exact Mass432.06
IUPAC Nameethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate
SMILESCCOC(=O)Cc1c(Cl)n[nH]c1S(=O)(=O)NC(=O)Nc1nc(C)cc(OC)n1
InChIInChI=1S/C14H17ClN6O6S/c1-4-27-10(22)6-8-11(15)19-20-12(8)28(24,25)21-14(23)18-13-16-7(2)5-9(17-13)26-3/h5H,4,6H2,1-3H3,(H,19,20)(H2,16,17,18,21,23)
InChIKeyXHKXACLAUQDGGY-UHFFFAOYSA-N
XLogP0.79
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate
CID 57251106
1-[(4-chloro-1,3-thiazol-5-yl)sulfonyl]-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13228698
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
1-(2-hydroxyphenyl)sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 14774716
(2-ethoxyphenyl) N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]sulfamate
CID 20762994
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-prop-2-ynoxyphenyl)sulfonylurea
CID 13472956
1-(3-chloro-1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 91269857
4-amino-5-ethyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-1H-pyrazole-3-carboxamide
CID 107605336
ethyl 2-[(4-chloro-6-methoxypyrimidin-2-yl)carbamoylsulfamoyl]-3-(fluoromethyl)benzoate
CID 54536768
methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364392
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-pyrazol-1-ylphenyl)sulfonylurea
CID 13489833

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate?
The IUPAC name of ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate (CID 67865257) is ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate is CCOC(=O)Cc1c(Cl)n[nH]c1S(=O)(=O)NC(=O)Nc1nc(C)cc(OC)n1.
What is the InChIKey of ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate?
The InChIKey is XHKXACLAUQDGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O6S/c1-4-27-10(22)6-8-11(15)19-20-12(8)28(24,25)21-14(23)18-13-16-7(2)5-9(17-13)26-3/h5H,4,6H2,1-3H3,(H,19,20)(H2,16,17,18,21,23).
What are the key properties of ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate?
ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate has a molecular weight of 432.85 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1H-pyrazol-4-yl]acetate is sourced from PubChem (CID 67865257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).