methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate

C16H21N3O4S — CID 92888514

IUPACmethyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCc1[nH]nc(S(=O)(=O)NC[C@@H](C)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C16H21N3O4S/c1-4-13-14(16(20)23-3)15(19-18-13)24(21,22)17-10-11(2)12-8-6-5-7-9-12/h5-9,11,17H,4,10H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyCLRKZAPLGGYHBF-LLVKDONJSA-N
MW351.43 g/mol
LogP1.84
Rot. Bonds7

About methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate

methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 92888514) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID92888514
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Namemethyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCc1[nH]nc(S(=O)(=O)NC[C@@H](C)c2ccccc2)c1C(=O)OC
InChIInChI=1S/C16H21N3O4S/c1-4-13-14(16(20)23-3)15(19-18-13)24(21,22)17-10-11(2)12-8-6-5-7-9-12/h5-9,11,17H,4,10H2,1-3H3,(H,18,19)/t11-/m1/s1
InChIKeyCLRKZAPLGGYHBF-LLVKDONJSA-N
XLogP1.84
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate (CID 92888514) is methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate is CCc1[nH]nc(S(=O)(=O)NC[C@@H](C)c2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is CLRKZAPLGGYHBF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-4-13-14(16(20)23-3)15(19-18-13)24(21,22)17-10-11(2)12-8-6-5-7-9-12/h5-9,11,17H,4,10H2,1-3H3,(H,18,19)/t11-/m1/s1.
What are the key properties of methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate?
methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 351.43 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-3-[[(2S)-2-phenylpropyl]sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 92888514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).