(4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

C12H9F3N6 — CID 177051812

IUPAC(4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILES[N-]=[N+]=N[C@H]1CCn2nc(-c3ccnc(C(F)(F)F)c3)cc21
InChIInChI=1S/C12H9F3N6/c13-12(14,15)11-5-7(1-3-17-11)9-6-10-8(18-20-16)2-4-21(10)19-9/h1,3,5-6,8H,2,4H2/t8-/m0/s1
InChIKeyJTVKKADPHWSOSZ-QMMMGPOBSA-N
MW294.24 g/mol
LogP3.72
Rot. Bonds2

About (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole

(4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (PubChem CID 177051812) has the molecular formula C12H9F3N6 and a molecular weight of 294.24 g/mol. Its IUPAC name is (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.

Molecular Properties

Compound Name(4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
PubChem CID177051812
Molecular FormulaC12H9F3N6
Molecular Weight294.24 g/mol
Exact Mass294.08
IUPAC Name(4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
SMILES[N-]=[N+]=N[C@H]1CCn2nc(-c3ccnc(C(F)(F)F)c3)cc21
InChIInChI=1S/C12H9F3N6/c13-12(14,15)11-5-7(1-3-17-11)9-6-10-8(18-20-16)2-4-21(10)19-9/h1,3,5-6,8H,2,4H2/t8-/m0/s1
InChIKeyJTVKKADPHWSOSZ-QMMMGPOBSA-N
XLogP3.72
TPSA79.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-amine;hydrochloride
CID 177296039
2,6-dimethyl-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyridine-4-carboxamide
CID 177051168
3-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177051267
5-(trifluoromethyl)-N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyrazine-2-carboxamide
CID 177050534
1-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]propane-2-sulfinamide
CID 177296240
3-chloro-5-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide
CID 177050464
1-methyl-3-(trifluoromethyl)-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]pyrazole-5-carboxamide
CID 177050533
4-fluoro-3-(trifluoromethoxy)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]benzamide
CID 177050279
N-[(4S)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-4-yl]pyrrolo[1,2-b]pyridazine-6-carboxamide
CID 177051751
2-methyl-4-(trifluoromethyl)-N-[2-[2-(trifluoromethyl)-4-pyridinyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-yl]-1,3-thiazole-5-carboxamide
CID 177051543
3-cyano-4-fluoro-N-[(4R)-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-4-yl]benzamide
CID 177050632
4-[5-[(1R,5S)-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-2-(trifluoromethyl)pyridine
CID 168906857

Frequently Asked Questions

What is the IUPAC name of (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The IUPAC name of (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole (CID 177051812) is (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole.
What is the SMILES notation for (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The canonical SMILES for (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is [N-]=[N+]=N[C@H]1CCn2nc(-c3ccnc(C(F)(F)F)c3)cc21.
What is the InChIKey of (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
The InChIKey is JTVKKADPHWSOSZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H9F3N6/c13-12(14,15)11-5-7(1-3-17-11)9-6-10-8(18-20-16)2-4-21(10)19-9/h1,3,5-6,8H,2,4H2/t8-/m0/s1.
What are the key properties of (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole?
(4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole has a molecular weight of 294.24 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-azido-2-[2-(trifluoromethyl)-4-pyridinyl]-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole is sourced from PubChem (CID 177051812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).