1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone

C15H11F8N3O — CID 87299524

IUPAC1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(Cn2nc(C(F)(F)C(F)(F)F)cc2C(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C15H11F8N3O/c1-7-4-8(2-3-9(7)24)6-26-10(12(27)14(18,19)20)5-11(25-26)13(16,17)15(21,22)23/h2-5H,6,24H2,1H3
InChIKeyTZEMNMMXXQICOT-UHFFFAOYSA-N
MW401.26 g/mol
LogP4.22
Rot. Bonds4

About 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone

1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 87299524) has the molecular formula C15H11F8N3O and a molecular weight of 401.26 g/mol. Its IUPAC name is 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone
PubChem CID87299524
Molecular FormulaC15H11F8N3O
Molecular Weight401.26 g/mol
Exact Mass401.08
IUPAC Name1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone
SMILESCc1cc(Cn2nc(C(F)(F)C(F)(F)F)cc2C(=O)C(F)(F)F)ccc1N
InChIInChI=1S/C15H11F8N3O/c1-7-4-8(2-3-9(7)24)6-26-10(12(27)14(18,19)20)5-11(25-26)13(16,17)15(21,22)23/h2-5H,6,24H2,1H3
InChIKeyTZEMNMMXXQICOT-UHFFFAOYSA-N
XLogP4.22
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone (CID 87299524) is 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone is Cc1cc(Cn2nc(C(F)(F)C(F)(F)F)cc2C(=O)C(F)(F)F)ccc1N.
What is the InChIKey of 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is TZEMNMMXXQICOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F8N3O/c1-7-4-8(2-3-9(7)24)6-26-10(12(27)14(18,19)20)5-11(25-26)13(16,17)15(21,22)23/h2-5H,6,24H2,1H3.
What are the key properties of 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone?
1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 401.26 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-amino-3-methylphenyl)methyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 87299524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).