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

C12H12F3N3O — CID 115068830

IUPAC4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESNCc1c[nH]n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-3-1-2-8(4-10)7-18-11(19)9(5-16)6-17-18/h1-4,6,17H,5,7,16H2
InChIKeySCLSKSABFOSYRG-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.70
Rot. Bonds3

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

4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (PubChem CID 115068830) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
PubChem CID115068830
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
SMILESNCc1c[nH]n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)10-3-1-2-8(4-10)7-18-11(19)9(5-16)6-17-18/h1-4,6,17H,5,7,16H2
InChIKeySCLSKSABFOSYRG-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-fluorophenyl)methyl]-1H-pyrazol-3-one
CID 115068833
1-[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-one
CID 112708064
2-[2-[(3-methylphenyl)methyl]-3-oxo-1H-pyrazol-4-yl]acetic acid
CID 115068857
6-amino-1-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 28603282
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
2-[3-oxo-2-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]acetic acid
CID 115068704
2-[[3-(trifluoromethyl)phenyl]methylsulfinyl]ethanamine
CID 58684611
[2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
CID 43147467
[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673811
2-sulfanylidene-3-[[3-(trifluoromethyl)phenyl]methyl]-1H-quinazolin-4-one
CID 56771563
3-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 64881381
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one (CID 115068830) is 4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is NCc1c[nH]n(Cc2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 4-(aminomethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
The InChIKey is SCLSKSABFOSYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)10-3-1-2-8(4-10)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-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one?
4-(aminomethyl)-2-[[3-(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-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 115068830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).