1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole

C17H20N6 — CID 95609459

IUPAC1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole
SMILESc1ccc(-n2cc(CN3CCC[C@H]3Cn3cccn3)nn2)cc1
InChIInChI=1S/C17H20N6/c1-2-6-16(7-3-1)23-13-15(19-20-23)12-21-10-4-8-17(21)14-22-11-5-9-18-22/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2/t17-/m0/s1
InChIKeyHDSPLNOUHCYUJT-KRWDZBQOSA-N
MW308.39 g/mol
LogP2.13
Rot. Bonds5

About 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole

1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole (PubChem CID 95609459) has the molecular formula C17H20N6 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole.

Molecular Properties

Compound Name1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole
PubChem CID95609459
Molecular FormulaC17H20N6
Molecular Weight308.39 g/mol
Exact Mass308.17
IUPAC Name1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole
SMILESc1ccc(-n2cc(CN3CCC[C@H]3Cn3cccn3)nn2)cc1
InChIInChI=1S/C17H20N6/c1-2-6-16(7-3-1)23-13-15(19-20-23)12-21-10-4-8-17(21)14-22-11-5-9-18-22/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2/t17-/m0/s1
InChIKeyHDSPLNOUHCYUJT-KRWDZBQOSA-N
XLogP2.13
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole?
The IUPAC name of 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole (CID 95609459) is 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole.
What is the SMILES notation for 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole?
The canonical SMILES for 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole is c1ccc(-n2cc(CN3CCC[C@H]3Cn3cccn3)nn2)cc1.
What is the InChIKey of 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole?
The InChIKey is HDSPLNOUHCYUJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N6/c1-2-6-16(7-3-1)23-13-15(19-20-23)12-21-10-4-8-17(21)14-22-11-5-9-18-22/h1-3,5-7,9,11,13,17H,4,8,10,12,14H2/t17-/m0/s1.
What are the key properties of 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole?
1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole has a molecular weight of 308.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]triazole is sourced from PubChem (CID 95609459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).