[(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

C18H23N5O2 — CID 120602675

IUPAC[(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1ccc(-c2[nH]ncc2CN2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)o1
InChIInChI=1S/C18H23N5O2/c1-12-3-4-17(25-12)18-14(5-19-21-18)8-23-9-15(11-24)16(10-23)13-6-20-22(2)7-13/h3-7,15-16,24H,8-11H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyZRXJKKNOWZVZPS-HOTGVXAUSA-N
MW341.42 g/mol
LogP1.92
Rot. Bonds5

About [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 120602675) has the molecular formula C18H23N5O2 and a molecular weight of 341.42 g/mol. Its IUPAC name is [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID120602675
Molecular FormulaC18H23N5O2
Molecular Weight341.42 g/mol
Exact Mass341.19
IUPAC Name[(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCc1ccc(-c2[nH]ncc2CN2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)o1
InChIInChI=1S/C18H23N5O2/c1-12-3-4-17(25-12)18-14(5-19-21-18)8-23-9-15(11-24)16(10-23)13-6-20-22(2)7-13/h3-7,15-16,24H,8-11H2,1-2H3,(H,19,21)/t15-,16-/m0/s1
InChIKeyZRXJKKNOWZVZPS-HOTGVXAUSA-N
XLogP1.92
TPSA83.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 120602675) is [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is Cc1ccc(-c2[nH]ncc2CN2C[C@@H](CO)[C@H](c3cnn(C)c3)C2)o1.
What is the InChIKey of [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is ZRXJKKNOWZVZPS-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23N5O2/c1-12-3-4-17(25-12)18-14(5-19-21-18)8-23-9-15(11-24)16(10-23)13-6-20-22(2)7-13/h3-7,15-16,24H,8-11H2,1-2H3,(H,19,21)/t15-,16-/m0/s1.
What are the key properties of [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 341.42 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 120602675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).