(5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

C14H11ClFN5 — CID 138543281

IUPAC(5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](c2ccccc2)n2nc(-n3cc(Cl)cn3)nc21
InChIInChI=1S/C14H11ClFN5/c15-10-7-17-20(8-10)14-18-13-11(16)6-12(21(13)19-14)9-4-2-1-3-5-9/h1-5,7-8,11-12H,6H2/t11-,12-/m0/s1
InChIKeyQBKVTLIQUSUQRS-RYUDHWBXSA-N
MW303.73 g/mol
LogP3.12
Rot. Bonds2

About (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole

(5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (PubChem CID 138543281) has the molecular formula C14H11ClFN5 and a molecular weight of 303.73 g/mol. Its IUPAC name is (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.

Molecular Properties

Compound Name(5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
PubChem CID138543281
Molecular FormulaC14H11ClFN5
Molecular Weight303.73 g/mol
Exact Mass303.07
IUPAC Name(5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
SMILESF[C@H]1C[C@@H](c2ccccc2)n2nc(-n3cc(Cl)cn3)nc21
InChIInChI=1S/C14H11ClFN5/c15-10-7-17-20(8-10)14-18-13-11(16)6-12(21(13)19-14)9-4-2-1-3-5-9/h1-5,7-8,11-12H,6H2/t11-,12-/m0/s1
InChIKeyQBKVTLIQUSUQRS-RYUDHWBXSA-N
XLogP3.12
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

US11072617, Example 151M26
CID 138585901
US11072617, Example 152M26
CID 138586136
N-[1-[1-[(2-fluorophenyl)methyl]-5-pyrazol-1-yl-1,2,4-triazol-3-yl]penta-1,3-dienyl]methanimine
CID 124012042
(5S,7S)-7-fluoro-5-phenyl-2-pyrazol-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543192
7-fluoro-5-phenyl-2-pyrazol-1-yl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543193
(5S,7S)-7-fluoro-2-(4-methoxypyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543212
1-[1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazol-4-yl]ethanone
CID 138543224
1-[1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)pyrazol-4-yl]ethanone
CID 138543226
1-[(5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]pyrazole-4-carbaldehyde
CID 138543233
(5S)-2-(4-chloroimidazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543234
(5S,7S)-7-fluoro-5-phenyl-2-[3-(trifluoromethyl)pyrazol-1-yl]-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543243
(5S)-7-fluoro-2-(5-methylpyrazol-1-yl)-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
CID 138543252

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The IUPAC name of (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole (CID 138543281) is (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole.
What is the SMILES notation for (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The canonical SMILES for (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is F[C@H]1C[C@@H](c2ccccc2)n2nc(-n3cc(Cl)cn3)nc21.
What is the InChIKey of (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
The InChIKey is QBKVTLIQUSUQRS-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H11ClFN5/c15-10-7-17-20(8-10)14-18-13-11(16)6-12(21(13)19-14)9-4-2-1-3-5-9/h1-5,7-8,11-12H,6H2/t11-,12-/m0/s1.
What are the key properties of (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole?
(5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole has a molecular weight of 303.73 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-2-(4-chloropyrazol-1-yl)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole is sourced from PubChem (CID 138543281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).