methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate

C16H23N7O6S — CID 167838549

IUPACmethyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](n2cc(CCCS(N)(=O)=O)nn2)CN1C(=O)c1[nH]nc(C)c1O
InChIInChI=1S/C16H23N7O6S/c1-9-14(24)13(20-18-9)15(25)22-8-11(6-12(22)16(26)29-2)23-7-10(19-21-23)4-3-5-30(17,27)28/h7,11-12,24H,3-6,8H2,1-2H3,(H,18,20)(H2,17,27,28)/t11-,12-/m0/s1
InChIKeyIVSLAGHTFFKNGB-RYUDHWBXSA-N
MW441.47 g/mol
LogP-1.13
Rot. Bonds7

About methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate

methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate (PubChem CID 167838549) has the molecular formula C16H23N7O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate
PubChem CID167838549
Molecular FormulaC16H23N7O6S
Molecular Weight441.47 g/mol
Exact Mass441.14
IUPAC Namemethyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](n2cc(CCCS(N)(=O)=O)nn2)CN1C(=O)c1[nH]nc(C)c1O
InChIInChI=1S/C16H23N7O6S/c1-9-14(24)13(20-18-9)15(25)22-8-11(6-12(22)16(26)29-2)23-7-10(19-21-23)4-3-5-30(17,27)28/h7,11-12,24H,3-6,8H2,1-2H3,(H,18,20)(H2,17,27,28)/t11-,12-/m0/s1
InChIKeyIVSLAGHTFFKNGB-RYUDHWBXSA-N
XLogP-1.13
TPSA186.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate (CID 167838549) is methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](n2cc(CCCS(N)(=O)=O)nn2)CN1C(=O)c1[nH]nc(C)c1O.
What is the InChIKey of methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate?
The InChIKey is IVSLAGHTFFKNGB-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H23N7O6S/c1-9-14(24)13(20-18-9)15(25)22-8-11(6-12(22)16(26)29-2)23-7-10(19-21-23)4-3-5-30(17,27)28/h7,11-12,24H,3-6,8H2,1-2H3,(H,18,20)(H2,17,27,28)/t11-,12-/m0/s1.
What are the key properties of methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate has a molecular weight of 441.47 g/mol, XLogP of -1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-(4-hydroxy-3-methyl-1H-pyrazole-5-carbonyl)-4-[4-(3-sulfamoylpropyl)triazol-1-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 167838549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).