acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one

C64H74F6N12O11 — CID 157464143

IUPACacetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one
SMILESC/C=C/C(=O)C(F)(F)F.CC(=O)OC(=O)C(F)(F)F.COc1ccc(Cn2ccc(C)n2)cc1.COc1ccc(Cn2nc(C)cc2C(=O)O)cc1.COc1ccc(Cn2nc(C)cc2C(N)=O)cc1.COc1ccc(Cn2nc(C)cc2CN)cc1.Cc1ccn[nH]1
InChIInChI=1S/C13H15N3O2.C13H17N3O.C13H14N2O3.C12H14N2O.C5H5F3O.C4H3F3O3.C4H6N2/c1-9-7-12(13(14)17)16(15-9)8-10-3-5-11(18-2)6-4-10;1-10-7-12(8-14)16(15-10)9-11-3-5-13(17-2)6-4-11;1-9-7-12(13(16)17)15(14-9)8-10-3-5-11(18-2)6-4-10;1-10-7-8-14(13-10)9-11-3-5-12(15-2)6-4-11;1-2-3-4(9)5(6,7)8;1-2(8)10-3(9)4(5,6)7;1-4-2-3-5-6-4/h3-7H,8H2,1-2H3,(H2,14,17);3-7H,8-9,14H2,1-2H3;3-7H,8H2,1-2H3,(H,16,17);3-8H,9H2,1-2H3;2-3H,1H3;1H3;2-3H,1H3,(H,5,6)/b;;;;3-2+;;
InChIKeyBUGTUDRQLCTRAB-ASUREAFESA-N
MW1301.36 g/mol
LogP10.30
Rot. Bonds16

About acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one

acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one (PubChem CID 157464143) has the molecular formula C64H74F6N12O11 and a molecular weight of 1301.36 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one.

Molecular Properties

Compound Nameacetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one
PubChem CID157464143
Molecular FormulaC64H74F6N12O11
Molecular Weight1301.36 g/mol
Exact Mass1300.55
IUPAC Nameacetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one
SMILESC/C=C/C(=O)C(F)(F)F.CC(=O)OC(=O)C(F)(F)F.COc1ccc(Cn2ccc(C)n2)cc1.COc1ccc(Cn2nc(C)cc2C(=O)O)cc1.COc1ccc(Cn2nc(C)cc2C(N)=O)cc1.COc1ccc(Cn2nc(C)cc2CN)cc1.Cc1ccn[nH]1
InChIInChI=1S/C13H15N3O2.C13H17N3O.C13H14N2O3.C12H14N2O.C5H5F3O.C4H3F3O3.C4H6N2/c1-9-7-12(13(14)17)16(15-9)8-10-3-5-11(18-2)6-4-10;1-10-7-12(8-14)16(15-10)9-11-3-5-13(17-2)6-4-11;1-9-7-12(13(16)17)15(14-9)8-10-3-5-11(18-2)6-4-10;1-10-7-8-14(13-10)9-11-3-5-12(15-2)6-4-11;1-2-3-4(9)5(6,7)8;1-2(8)10-3(9)4(5,6)7;1-4-2-3-5-6-4/h3-7H,8H2,1-2H3,(H2,14,17);3-7H,8-9,14H2,1-2H3;3-7H,8H2,1-2H3,(H,16,17);3-8H,9H2,1-2H3;2-3H,1H3;1H3;2-3H,1H3,(H,5,6)/b;;;;3-2+;;
InChIKeyBUGTUDRQLCTRAB-ASUREAFESA-N
XLogP10.30
TPSA303.73 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001301.36
LogP ≤ 510.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one 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 acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one?
The IUPAC name of acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one (CID 157464143) is acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one.
What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one?
The canonical SMILES for acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one is C/C=C/C(=O)C(F)(F)F.CC(=O)OC(=O)C(F)(F)F.COc1ccc(Cn2ccc(C)n2)cc1.COc1ccc(Cn2nc(C)cc2C(=O)O)cc1.COc1ccc(Cn2nc(C)cc2C(N)=O)cc1.COc1ccc(Cn2nc(C)cc2CN)cc1.Cc1ccn[nH]1.
What is the InChIKey of acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one?
The InChIKey is BUGTUDRQLCTRAB-ASUREAFESA-N. The full InChI is InChI=1S/C13H15N3O2.C13H17N3O.C13H14N2O3.C12H14N2O.C5H5F3O.C4H3F3O3.C4H6N2/c1-9-7-12(13(14)17)16(15-9)8-10-3-5-11(18-2)6-4-10;1-10-7-12(8-14)16(15-10)9-11-3-5-13(17-2)6-4-11;1-9-7-12(13(16)17)15(14-9)8-10-3-5-11(18-2)6-4-10;1-10-7-8-14(13-10)9-11-3-5-12(15-2)6-4-11;1-2-3-4(9)5(6,7)8;1-2(8)10-3(9)4(5,6)7;1-4-2-3-5-6-4/h3-7H,8H2,1-2H3,(H2,14,17);3-7H,8-9,14H2,1-2H3;3-7H,8H2,1-2H3,(H,16,17);3-8H,9H2,1-2H3;2-3H,1H3;1H3;2-3H,1H3,(H,5,6)/b;;;;3-2+;;.
What are the key properties of acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one?
acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one has a molecular weight of 1301.36 g/mol, XLogP of 10.30, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,2-trifluoroacetate;1-[(4-methoxyphenyl)methyl]-3-methylpyrazole;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide;2-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylic acid;[2-[(4-methoxyphenyl)methyl]-5-methylpyrazol-3-yl]methanamine;5-methyl-1H-pyrazole;(E)-1,1,1-trifluoropent-3-en-2-one is sourced from PubChem (CID 157464143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).