1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C17H15F3N4O3 — CID 121282241

IUPAC1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1=NN(Cc2ccc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)cc2)C(=O)C1
InChIInChI=1S/C17H15F3N4O3/c1-10-6-14(25)24(21-10)8-12-4-2-11(3-5-12)7-23-9-13(16(26)27)15(22-23)17(18,19)20/h2-5,9H,6-8H2,1H3,(H,26,27)
InChIKeyZZOPQKMOJFDNGG-UHFFFAOYSA-N
MW380.33 g/mol
LogP2.76
Rot. Bonds5

About 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 121282241) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID121282241
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCC1=NN(Cc2ccc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)cc2)C(=O)C1
InChIInChI=1S/C17H15F3N4O3/c1-10-6-14(25)24(21-10)8-12-4-2-11(3-5-12)7-23-9-13(16(26)27)15(22-23)17(18,19)20/h2-5,9H,6-8H2,1H3,(H,26,27)
InChIKeyZZOPQKMOJFDNGG-UHFFFAOYSA-N
XLogP2.76
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 121282241) is 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is CC1=NN(Cc2ccc(Cn3cc(C(=O)O)c(C(F)(F)F)n3)cc2)C(=O)C1.
What is the InChIKey of 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is ZZOPQKMOJFDNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c1-10-6-14(25)24(21-10)8-12-4-2-11(3-5-12)7-23-9-13(16(26)27)15(22-23)17(18,19)20/h2-5,9H,6-8H2,1H3,(H,26,27).
What are the key properties of 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 380.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3-methyl-5-oxo-4H-pyrazol-1-yl)methyl]phenyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 121282241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).