4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one

C12H12F3N3O — CID 115068884

IUPAC4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESNCc1c[nH]n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-4-2-1-3-8(10)7-18-11(19)9(5-16)6-17-18/h1-4,6,17H,5,7,16H2
InChIKeyRKKVXACDDDNZBA-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.70
Rot. Bonds3

About 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one

4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (PubChem CID 115068884) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
PubChem CID115068884
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESNCc1c[nH]n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-4-2-1-3-8(10)7-18-11(19)9(5-16)6-17-18/h1-4,6,17H,5,7,16H2
InChIKeyRKKVXACDDDNZBA-UHFFFAOYSA-N
XLogP1.70
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 115068830
5-sulfanylidene-4-[[2-(trifluoromethyl)phenyl]methyl]-1,2,4-triazolidin-3-one
CID 62881173
2-[2-(2-aminoethoxy)ethoxy]ethanamine;[2-(trifluoromethyl)phenyl]methanamine
CID 70118459
1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 57080745
3,4-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,5-dione
CID 71977050
[5-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 168682107
4-fluoro-3-[[2-(trifluoromethyl)phenyl]methyl]-1H-benzimidazol-2-one
CID 117209050
6-hydroxy-5-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 115947931
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
3-amino-4-[[2-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 64571746
5-(aminomethyl)-2-methyl-4-(trifluoromethyl)isoquinolin-1-one
CID 115063588
(3S,6S)-1,3,6-trimethyl-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 165420173

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (CID 115068884) is 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is NCc1c[nH]n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The InChIKey is RKKVXACDDDNZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)10-4-2-1-3-8(10)7-18-11(19)9(5-16)6-17-18/h1-4,6,17H,5,7,16H2.
What are the key properties of 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one has a molecular weight of 271.24 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-[[2-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 115068884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).