2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

C20H21F5N6O3 — CID 154928420

IUPAC2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCCn1cc(-c2cccc(-n3cnn(CC(CN)=C(F)F)c3=O)c2C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20F2N6O.C2HF3O2/c1-3-24-9-14(8-22-24)15-5-4-6-16(12(15)2)25-11-23-26(18(25)27)10-13(7-21)17(19)20;3-2(4,5)1(6)7/h4-6,8-9,11H,3,7,10,21H2,1-2H3;(H,6,7)
InChIKeyPMXPSHUZCWNRJA-UHFFFAOYSA-N
MW488.42 g/mol
LogP2.97
Rot. Bonds6

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154928420) has the molecular formula C20H21F5N6O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID154928420
Molecular FormulaC20H21F5N6O3
Molecular Weight488.42 g/mol
Exact Mass488.16
IUPAC Name2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
SMILESCCn1cc(-c2cccc(-n3cnn(CC(CN)=C(F)F)c3=O)c2C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20F2N6O.C2HF3O2/c1-3-24-9-14(8-22-24)15-5-4-6-16(12(15)2)25-11-23-26(18(25)27)10-13(7-21)17(19)20;3-2(4,5)1(6)7/h4-6,8-9,11H,3,7,10,21H2,1-2H3;(H,6,7)
InChIKeyPMXPSHUZCWNRJA-UHFFFAOYSA-N
XLogP2.97
TPSA120.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3-[1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-5-oxo-1,2,4-triazol-4-yl]-2-methylphenyl]-8-methyl-3,4-dihydro-1H-quinolin-2-one;2,2,2-trifluoroacetic acid
CID 154983602
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid
CID 174211781
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(1-ethylpyrazol-4-yl)thiophen-2-yl]methyl]-5-methyl-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 174211128
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid
CID 174211447
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one
CID 166044501
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)
CID 154928571
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928351
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[5-(1,3-benzoxazol-5-yl)-3-methyl-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928582
2-[(E)-2-(aminomethyl)-3-fluoroprop-2-enyl]-4-[3-(2,1,3-benzoxadiazol-5-yl)-2-methylphenyl]-1,2,4-triazol-3-one
CID 139511041
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[[5-(4-methylsulfonylphenyl)thiophen-2-yl]methyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928497
[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]methanamine
CID 171364561
3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
CID 107957133

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 154928420) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is CCn1cc(-c2cccc(-n3cnn(CC(CN)=C(F)F)c3=O)c2C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is PMXPSHUZCWNRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O.C2HF3O2/c1-3-24-9-14(8-22-24)15-5-4-6-16(12(15)2)25-11-23-26(18(25)27)10-13(7-21)17(19)20;3-2(4,5)1(6)7/h4-6,8-9,11H,3,7,10,21H2,1-2H3;(H,6,7).
What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 488.42 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).