ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate

C15H22N4O4S — CID 71848824

IUPACethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2cc(C(C)C)[nH]n2)c1C
InChIInChI=1S/C15H22N4O4S/c1-6-23-15(20)13-9(4)14(10(5)16-13)24(21,22)19-12-7-11(8(2)3)17-18-12/h7-8,16H,6H2,1-5H3,(H2,17,18,19)
InChIKeyQRUPTBGNZCXXSZ-UHFFFAOYSA-N
MW354.43 g/mol
LogP2.46
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate (PubChem CID 71848824) has the molecular formula C15H22N4O4S and a molecular weight of 354.43 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
PubChem CID71848824
Molecular FormulaC15H22N4O4S
Molecular Weight354.43 g/mol
Exact Mass354.14
IUPAC Nameethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2cc(C(C)C)[nH]n2)c1C
InChIInChI=1S/C15H22N4O4S/c1-6-23-15(20)13-9(4)14(10(5)16-13)24(21,22)19-12-7-11(8(2)3)17-18-12/h7-8,16H,6H2,1-5H3,(H2,17,18,19)
InChIKeyQRUPTBGNZCXXSZ-UHFFFAOYSA-N
XLogP2.46
TPSA116.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate (CID 71848824) is ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)Nc2cc(C(C)C)[nH]n2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is QRUPTBGNZCXXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S/c1-6-23-15(20)13-9(4)14(10(5)16-13)24(21,22)19-12-7-11(8(2)3)17-18-12/h7-8,16H,6H2,1-5H3,(H2,17,18,19).
What are the key properties of ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[(5-propan-2-yl-1H-pyrazol-3-yl)sulfamoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71848824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).