4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C13H12F3N3O — CID 103994862

IUPAC4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESNc1c(C2CC2)[nH]n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)8-2-1-3-9(6-8)19-12(20)10(17)11(18-19)7-4-5-7/h1-3,6-7,18H,4-5,17H2
InChIKeyUDJLBUFPNUSLHF-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.64
Rot. Bonds2

About 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 103994862) has the molecular formula C13H12F3N3O and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID103994862
Molecular FormulaC13H12F3N3O
Molecular Weight283.25 g/mol
Exact Mass283.09
IUPAC Name4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESNc1c(C2CC2)[nH]n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C13H12F3N3O/c14-13(15,16)8-2-1-3-9(6-8)19-12(20)10(17)11(18-19)7-4-5-7/h1-3,6-7,18H,4-5,17H2
InChIKeyUDJLBUFPNUSLHF-UHFFFAOYSA-N
XLogP2.64
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-2-(3-bromophenyl)-5-cyclopropyl-1H-pyrazol-3-one
CID 103995040
4-amino-2-(4-chlorophenyl)-5-cyclopropyl-1H-pyrazol-3-one
CID 113363113
2-[3-(trifluoromethyl)phenyl]-5,6-dihydro-1H-thieno[3,2-c]pyrazol-3-one
CID 10424092
5-(difluoromethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 66022293
4-(hydroxymethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123353
5-tert-butyl-4-(hydroxymethyl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117123765
5-bromo-2-[3-(trifluoromethyl)phenyl]-1H-pyridazine-3,6-dione
CID 20513822
5-amino-2-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-one
CID 141050527
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
5-methyl-4-(5-methyl-1H-pyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 59707171
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-thione
CID 62410590

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 103994862) is 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Nc1c(C2CC2)[nH]n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is UDJLBUFPNUSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O/c14-13(15,16)8-2-1-3-9(6-8)19-12(20)10(17)11(18-19)7-4-5-7/h1-3,6-7,18H,4-5,17H2.
What are the key properties of 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 283.25 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-cyclopropyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 103994862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).