ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate

C18H18ClN7O7S — CID 70472444

IUPACethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N(C(=O)Nc1nc(OC)cc(OC)n1)c1ncccc1Cl
InChIInChI=1S/C18H18ClN7O7S/c1-4-33-16(27)10-9-21-25-15(10)34(29,30)26(14-11(19)6-5-7-20-14)18(28)24-17-22-12(31-2)8-13(23-17)32-3/h5-9H,4H2,1-3H3,(H,21,25)(H,22,23,24,28)
InChIKeyYFXWCSMQOKRVAH-UHFFFAOYSA-N
MW511.90 g/mol
LogP1.87
Rot. Bonds8

About ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 70472444) has the molecular formula C18H18ClN7O7S and a molecular weight of 511.90 g/mol. Its IUPAC name is ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID70472444
Molecular FormulaC18H18ClN7O7S
Molecular Weight511.90 g/mol
Exact Mass511.07
IUPAC Nameethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N(C(=O)Nc1nc(OC)cc(OC)n1)c1ncccc1Cl
InChIInChI=1S/C18H18ClN7O7S/c1-4-33-16(27)10-9-21-25-15(10)34(29,30)26(14-11(19)6-5-7-20-14)18(28)24-17-22-12(31-2)8-13(23-17)32-3/h5-9H,4H2,1-3H3,(H,21,25)(H,22,23,24,28)
InChIKeyYFXWCSMQOKRVAH-UHFFFAOYSA-N
XLogP1.87
TPSA178.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.90
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate (CID 70472444) is ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N(C(=O)Nc1nc(OC)cc(OC)n1)c1ncccc1Cl.
What is the InChIKey of ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is YFXWCSMQOKRVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O7S/c1-4-33-16(27)10-9-21-25-15(10)34(29,30)26(14-11(19)6-5-7-20-14)18(28)24-17-22-12(31-2)8-13(23-17)32-3/h5-9H,4H2,1-3H3,(H,21,25)(H,22,23,24,28).
What are the key properties of ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 511.90 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-chloro-2-pyridinyl)-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 70472444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).