ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate

C22H24N4O5S — CID 55650310

IUPACethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NC(C)c3cccc(S(N)(=O)=O)c3)cc2)c1C
InChIInChI=1S/C22H24N4O5S/c1-4-31-22(28)20-13-24-26(15(20)3)18-10-8-16(9-11-18)21(27)25-14(2)17-6-5-7-19(12-17)32(23,29)30/h5-14H,4H2,1-3H3,(H,25,27)(H2,23,29,30)
InChIKeyZSLHMXGMWUERHO-UHFFFAOYSA-N
MW456.52 g/mol
LogP2.50
Rot. Bonds7

About ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate (PubChem CID 55650310) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
PubChem CID55650310
Molecular FormulaC22H24N4O5S
Molecular Weight456.52 g/mol
Exact Mass456.15
IUPAC Nameethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NC(C)c3cccc(S(N)(=O)=O)c3)cc2)c1C
InChIInChI=1S/C22H24N4O5S/c1-4-31-22(28)20-13-24-26(15(20)3)18-10-8-16(9-11-18)21(27)25-14(2)17-6-5-7-19(12-17)32(23,29)30/h5-14H,4H2,1-3H3,(H,25,27)(H2,23,29,30)
InChIKeyZSLHMXGMWUERHO-UHFFFAOYSA-N
XLogP2.50
TPSA133.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[1-(3-sulfamoylphenyl)ethyl]pyridine-4-carboxamide
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CID 71849193
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ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
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3-ethoxy-4-propoxy-N-[(1R)-1-(3-sulfamoylphenyl)ethyl]benzamide
CID 26011119
ethyl 1-[4-[[(3,4-dimethoxybenzoyl)amino]carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate (CID 55650310) is ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NC(C)c3cccc(S(N)(=O)=O)c3)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is ZSLHMXGMWUERHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-4-31-22(28)20-13-24-26(15(20)3)18-10-8-16(9-11-18)21(27)25-14(2)17-6-5-7-19(12-17)32(23,29)30/h5-14H,4H2,1-3H3,(H,25,27)(H2,23,29,30).
What are the key properties of ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 456.52 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[1-(3-sulfamoylphenyl)ethylcarbamoyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 55650310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).