4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

C18H20F3N3O6 — CID 167914497

IUPAC4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCc1ccc(NCc2cn(C)nc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O4.C2HF3O2/c1-19-10-12(15(18-19)16(21)22)9-17-13-6-3-11(4-7-13)5-8-14(20)23-2;3-2(4,5)1(6)7/h3-4,6-7,10,17H,5,8-9H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyZUGUETAYJCWXRE-UHFFFAOYSA-N
MW431.37 g/mol
LogP2.47
Rot. Bonds7

About 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid

4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 167914497) has the molecular formula C18H20F3N3O6 and a molecular weight of 431.37 g/mol. Its IUPAC name is 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID167914497
Molecular FormulaC18H20F3N3O6
Molecular Weight431.37 g/mol
Exact Mass431.13
IUPAC Name4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CCc1ccc(NCc2cn(C)nc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19N3O4.C2HF3O2/c1-19-10-12(15(18-19)16(21)22)9-17-13-6-3-11(4-7-13)5-8-14(20)23-2;3-2(4,5)1(6)7/h3-4,6-7,10,17H,5,8-9H2,1-2H3,(H,21,22);(H,6,7)
InChIKeyZUGUETAYJCWXRE-UHFFFAOYSA-N
XLogP2.47
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 167914497) is 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is COC(=O)CCc1ccc(NCc2cn(C)nc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZUGUETAYJCWXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4.C2HF3O2/c1-19-10-12(15(18-19)16(21)22)9-17-13-6-3-11(4-7-13)5-8-14(20)23-2;3-2(4,5)1(6)7/h3-4,6-7,10,17H,5,8-9H2,1-2H3,(H,21,22);(H,6,7).
What are the key properties of 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 431.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-methoxy-3-oxopropyl)anilino]methyl]-1-methylpyrazole-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167914497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).