5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid

C8H10F3N3O3 — CID 139015041

IUPAC5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(C2CNC2)[nH][nH]1
InChIInChI=1S/C6H9N3O.C2HF3O2/c10-6-1-5(8-9-6)4-2-7-3-4;3-2(4,5)1(6)7/h1,4,7H,2-3H2,(H2,8,9,10);(H,6,7)
InChIKeyQAHXQBDKBWAVTQ-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.02
Rot. Bonds1

About 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid

5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 139015041) has the molecular formula C8H10F3N3O3 and a molecular weight of 253.18 g/mol. Its IUPAC name is 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID139015041
Molecular FormulaC8H10F3N3O3
Molecular Weight253.18 g/mol
Exact Mass253.07
IUPAC Name5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1cc(C2CNC2)[nH][nH]1
InChIInChI=1S/C6H9N3O.C2HF3O2/c10-6-1-5(8-9-6)4-2-7-3-4;3-2(4,5)1(6)7/h1,4,7H,2-3H2,(H2,8,9,10);(H,6,7)
InChIKeyQAHXQBDKBWAVTQ-UHFFFAOYSA-N
XLogP0.02
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

pyrrolidine-3,4-diol;2,2,2-trifluoroacetic acid
CID 175175789
3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
CID 162316669
5-piperidin-4-yl-1,2-dihydropyrazol-3-one;dihydrochloride
CID 75421250
[4-(azetidin-3-yl)phenyl]-oxoazanium;2,2,2-trifluoroacetic acid
CID 177362396
5-[1-[(8-bromoimidazo[1,2-a]pyridin-2-yl)methyl]piperidin-3-yl]-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid
CID 166308578
3,6-diazabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 175917461
3-(difluoromethyl)azetidine;2,2,2-trifluoroacetic acid
CID 155943912
6-oxa-3-azabicyclo[3.1.1]heptane;2,2,2-trifluoroacetic acid
CID 155294366
3-[(4-bromophenyl)methyl]azetidine;2,2,2-trifluoroacetic acid
CID 134690756
piperazine;bis(2,2,2-trifluoroacetic acid)
CID 88726631
3-[[2-chloro-4-(trifluoromethyl)phenyl]sulfanylmethyl]azetidine;2,2,2-trifluoroacetic acid
CID 146380518
(3S)-pyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 172762354

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid (CID 139015041) is 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1cc(C2CNC2)[nH][nH]1.
What is the InChIKey of 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is QAHXQBDKBWAVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O.C2HF3O2/c10-6-1-5(8-9-6)4-2-7-3-4;3-2(4,5)1(6)7/h1,4,7H,2-3H2,(H2,8,9,10);(H,6,7).
What are the key properties of 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid?
5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 253.18 g/mol, XLogP of 0.02, 1 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-yl)-1,2-dihydropyrazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139015041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).