[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

C18H21N5O2 — CID 110202972

IUPAC[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1noc([C@@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@H]2CO)n1
InChIInChI=1S/C18H21N5O2/c1-12-20-18(25-22-12)16-10-23(9-15(16)11-24)8-14-7-19-21-17(14)13-5-3-2-4-6-13/h2-7,15-16,24H,8-11H2,1H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyIFUHZCXWFNUIGE-JKSUJKDBSA-N
MW339.40 g/mol
LogP1.98
Rot. Bonds5

About [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 110202972) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID110202972
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCc1noc([C@@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@H]2CO)n1
InChIInChI=1S/C18H21N5O2/c1-12-20-18(25-22-12)16-10-23(9-15(16)11-24)8-14-7-19-21-17(14)13-5-3-2-4-6-13/h2-7,15-16,24H,8-11H2,1H3,(H,19,21)/t15-,16+/m0/s1
InChIKeyIFUHZCXWFNUIGE-JKSUJKDBSA-N
XLogP1.98
TPSA91.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol (CID 110202972) is [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol is Cc1noc([C@@H]2CN(Cc3cn[nH]c3-c3ccccc3)C[C@H]2CO)n1.
What is the InChIKey of [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is IFUHZCXWFNUIGE-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12-20-18(25-22-12)16-10-23(9-15(16)11-24)8-14-7-19-21-17(14)13-5-3-2-4-6-13/h2-7,15-16,24H,8-11H2,1H3,(H,19,21)/t15-,16+/m0/s1.
What are the key properties of [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
[(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 339.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 110202972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).