3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

C13H17FN6O — CID 155870664

IUPAC3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESO=C(CCF)N1CCc2nnc(Cn3cccn3)n2CC1
InChIInChI=1S/C13H17FN6O/c14-4-2-13(21)18-7-3-11-16-17-12(20(11)9-8-18)10-19-6-1-5-15-19/h1,5-6H,2-4,7-10H2
InChIKeyANTUYLPQLPNNJF-UHFFFAOYSA-N
MW292.32 g/mol
LogP0.27
Rot. Bonds4

About 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one

3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (PubChem CID 155870664) has the molecular formula C13H17FN6O and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
PubChem CID155870664
Molecular FormulaC13H17FN6O
Molecular Weight292.32 g/mol
Exact Mass292.14
IUPAC Name3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one
SMILESO=C(CCF)N1CCc2nnc(Cn3cccn3)n2CC1
InChIInChI=1S/C13H17FN6O/c14-4-2-13(21)18-7-3-11-16-17-12(20(11)9-8-18)10-19-6-1-5-15-19/h1,5-6H,2-4,7-10H2
InChIKeyANTUYLPQLPNNJF-UHFFFAOYSA-N
XLogP0.27
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one with MolForge

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Related Compounds

(6-ethyl-3-pyridinyl)-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 155871716
4,4,4-trifluoro-1-[4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
CID 72839333
(3R)-3-pyrazol-1-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
CID 97143512
1-(4-propanoylpiperazin-1-yl)-3-pyrazol-1-ylpropan-1-one
CID 71934218
8-(oxan-4-ylmethyl)-3-(pyrazol-1-ylmethyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[4,3-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118745491
1-piperidin-1-yl-3-pyrazol-1-ylpropan-1-one
CID 176931568
1-[4-[4-cyclopropyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 72851332
(2R)-1-pyrazol-1-yl-3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 51963979
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 43501387
1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-4-pyrazol-1-ylbutan-1-one
CID 95758850
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrimidin-2-one
CID 107078714
2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 118789179

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The IUPAC name of 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one (CID 155870664) is 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one.
What is the SMILES notation for 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The canonical SMILES for 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is O=C(CCF)N1CCc2nnc(Cn3cccn3)n2CC1.
What is the InChIKey of 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
The InChIKey is ANTUYLPQLPNNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN6O/c14-4-2-13(21)18-7-3-11-16-17-12(20(11)9-8-18)10-19-6-1-5-15-19/h1,5-6H,2-4,7-10H2.
What are the key properties of 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one?
3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one has a molecular weight of 292.32 g/mol, XLogP of 0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[3-(pyrazol-1-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propan-1-one is sourced from PubChem (CID 155870664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).