6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C16H17N5 — CID 139598980

IUPAC6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESc1ccc(C2Cc3nnc(CCn4cccn4)n3C2)cc1
InChIInChI=1S/C16H17N5/c1-2-5-13(6-3-1)14-11-16-19-18-15(21(16)12-14)7-10-20-9-4-8-17-20/h1-6,8-9,14H,7,10-12H2
InChIKeyLGDLHIWKHJASJT-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.06
Rot. Bonds4

About 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 139598980) has the molecular formula C16H17N5 and a molecular weight of 279.35 g/mol. Its IUPAC name is 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID139598980
Molecular FormulaC16H17N5
Molecular Weight279.35 g/mol
Exact Mass279.15
IUPAC Name6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESc1ccc(C2Cc3nnc(CCn4cccn4)n3C2)cc1
InChIInChI=1S/C16H17N5/c1-2-5-13(6-3-1)14-11-16-19-18-15(21(16)12-14)7-10-20-9-4-8-17-20/h1-6,8-9,14H,7,10-12H2
InChIKeyLGDLHIWKHJASJT-UHFFFAOYSA-N
XLogP2.06
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 139598980) is 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is c1ccc(C2Cc3nnc(CCn4cccn4)n3C2)cc1.
What is the InChIKey of 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is LGDLHIWKHJASJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5/c1-2-5-13(6-3-1)14-11-16-19-18-15(21(16)12-14)7-10-20-9-4-8-17-20/h1-6,8-9,14H,7,10-12H2.
What are the key properties of 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 279.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-3-(2-pyrazol-1-ylethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 139598980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).