3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine

C21H22F2N6 — CID 74579979

IUPAC3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine
SMILESFc1cccc(C2NNC3CCN(Cc4ccc(-n5cncn5)cc4)CC32)c1F
InChIInChI=1S/C21H22F2N6/c22-18-3-1-2-16(20(18)23)21-17-11-28(9-8-19(17)26-27-21)10-14-4-6-15(7-5-14)29-13-24-12-25-29/h1-7,12-13,17,19,21,26-27H,8-11H2
InChIKeyHFIPNNRZUBWCFS-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.59
Rot. Bonds4

About 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine

3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine (PubChem CID 74579979) has the molecular formula C21H22F2N6 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine
PubChem CID74579979
Molecular FormulaC21H22F2N6
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine
SMILESFc1cccc(C2NNC3CCN(Cc4ccc(-n5cncn5)cc4)CC32)c1F
InChIInChI=1S/C21H22F2N6/c22-18-3-1-2-16(20(18)23)21-17-11-28(9-8-19(17)26-27-21)10-14-4-6-15(7-5-14)29-13-24-12-25-29/h1-7,12-13,17,19,21,26-27H,8-11H2
InChIKeyHFIPNNRZUBWCFS-UHFFFAOYSA-N
XLogP2.59
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine with MolForge

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Related Compounds

[3-(2,3-difluorophenyl)-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl]-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)methanone
CID 74568102
2-pyridin-4-yl-4-[(3S)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidin-3-yl]pyridine
CID 95119958
5-benzyl-2-(2,6-difluorophenyl)-3-fluoro-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridine
CID 123772241
(3R)-1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-ol
CID 63365329
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9360326
4-[[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methyl]pyridine
CID 95871341
5-benzyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-3-amine;hydrochloride
CID 76845457
(3R)-1-[5,6-difluoro-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
CID 175485657
3-(hydroxymethyl)-1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-3-ol
CID 166350645
4-(1-methylpyrrole-2-carbonyl)-1-[1-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]piperidin-4-yl]piperazin-2-one
CID 155901387
1-[(4-pyrazol-1-ylphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917477
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-4-ium-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9360325

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine (CID 74579979) is 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine is Fc1cccc(C2NNC3CCN(Cc4ccc(-n5cncn5)cc4)CC32)c1F.
What is the InChIKey of 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine?
The InChIKey is HFIPNNRZUBWCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6/c22-18-3-1-2-16(20(18)23)21-17-11-28(9-8-19(17)26-27-21)10-14-4-6-15(7-5-14)29-13-24-12-25-29/h1-7,12-13,17,19,21,26-27H,8-11H2.
What are the key properties of 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine?
3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine has a molecular weight of 396.45 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-5-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 74579979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).