ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate

C20H27ClN4O5S — CID 137499540

IUPACethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)nn1C
InChIInChI=1S/C20H27ClN4O5S/c1-7-30-19(26)16-10-17(23-25(16)6)31(28,29)24-20(27)22-18-14(11(2)3)8-13(21)9-15(18)12(4)5/h8-12H,7H2,1-6H3,(H2,22,24,27)
InChIKeyFZFJDFJAOZDKQD-UHFFFAOYSA-N
MW470.98 g/mol
LogP4.01
Rot. Bonds7

About ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 137499540) has the molecular formula C20H27ClN4O5S and a molecular weight of 470.98 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID137499540
Molecular FormulaC20H27ClN4O5S
Molecular Weight470.98 g/mol
Exact Mass470.14
IUPAC Nameethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)nn1C
InChIInChI=1S/C20H27ClN4O5S/c1-7-30-19(26)16-10-17(23-25(16)6)31(28,29)24-20(27)22-18-14(11(2)3)8-13(21)9-15(18)12(4)5/h8-12H,7H2,1-6H3,(H2,22,24,27)
InChIKeyFZFJDFJAOZDKQD-UHFFFAOYSA-N
XLogP4.01
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-Fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 137499575
Ethyl 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-(iodomethyl)pyrazole-5-carboxylate
CID 137500083
Ethyl 3-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate
CID 137500224
3-[[4-Fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfinamoyl]-1-methylpyrazole-5-carboxylic acid
CID 137512951
1-[4-Chloro-2,6-di(propan-2-yl)phenyl]-3-[5-(2-hydroxypropan-2-yl)-1-methylpyrazol-3-yl]sulfonylurea
CID 122499813
3-[[2,6-Di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 137499472
3-[[4-Chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 137499494
3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,1-dimethylpyrazole-5-carboxamide
CID 137499501
3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(cyanomethyl)-N,1-dimethylpyrazole-5-carboxamide
CID 137499522
Ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate
CID 137499537
3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N,N,1-trimethylpyrazole-5-carboxamide
CID 137499983
3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-N-(2-hydroxyethyl)-N,1-dimethylpyrazole-5-carboxamide
CID 137500698

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate (CID 137499540) is ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cc(Cl)cc2C(C)C)nn1C.
What is the InChIKey of ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is FZFJDFJAOZDKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O5S/c1-7-30-19(26)16-10-17(23-25(16)6)31(28,29)24-20(27)22-18-14(11(2)3)8-13(21)9-15(18)12(4)5/h8-12H,7H2,1-6H3,(H2,22,24,27).
What are the key properties of ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 470.98 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 137499540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).