5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole

C17H19FN6O — CID 128982771

IUPAC5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccn(-c3ccccc3F)n2)C1
InChIInChI=1S/C17H19FN6O/c1-25-13-8-16(17-19-11-20-21-17)23(10-13)9-12-6-7-24(22-12)15-5-3-2-4-14(15)18/h2-7,11,13,16H,8-10H2,1H3,(H,19,20,21)/t13-,16+/m1/s1
InChIKeyFWOKNXXZNKGDMG-CJNGLKHVSA-N
MW342.38 g/mol
LogP2.09
Rot. Bonds5

About 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole

5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (PubChem CID 128982771) has the molecular formula C17H19FN6O and a molecular weight of 342.38 g/mol. Its IUPAC name is 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
PubChem CID128982771
Molecular FormulaC17H19FN6O
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole
SMILESCO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccn(-c3ccccc3F)n2)C1
InChIInChI=1S/C17H19FN6O/c1-25-13-8-16(17-19-11-20-21-17)23(10-13)9-12-6-7-24(22-12)15-5-3-2-4-14(15)18/h2-7,11,13,16H,8-10H2,1H3,(H,19,20,21)/t13-,16+/m1/s1
InChIKeyFWOKNXXZNKGDMG-CJNGLKHVSA-N
XLogP2.09
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole (CID 128982771) is 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is CO[C@@H]1C[C@@H](c2ncn[nH]2)N(Cc2ccn(-c3ccccc3F)n2)C1.
What is the InChIKey of 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
The InChIKey is FWOKNXXZNKGDMG-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H19FN6O/c1-25-13-8-16(17-19-11-20-21-17)23(10-13)9-12-6-7-24(22-12)15-5-3-2-4-14(15)18/h2-7,11,13,16H,8-10H2,1H3,(H,19,20,21)/t13-,16+/m1/s1.
What are the key properties of 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole?
5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole has a molecular weight of 342.38 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R)-1-[[1-(2-fluorophenyl)pyrazol-3-yl]methyl]-4-methoxypyrrolidin-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 128982771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).