4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid

C15H13FN2O4 — CID 54202201

IUPAC4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
SMILESCc1c(C(=O)CC(=O)C(=O)O)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O4/c1-9-12(13(19)6-14(20)15(21)22)7-17-18(9)8-10-2-4-11(16)5-3-10/h2-5,7H,6,8H2,1H3,(H,21,22)
InChIKeyPQAPDESLEPTLGR-UHFFFAOYSA-N
MW304.28 g/mol
LogP1.61
Rot. Bonds6

About 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid

4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid (PubChem CID 54202201) has the molecular formula C15H13FN2O4 and a molecular weight of 304.28 g/mol. Its IUPAC name is 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
PubChem CID54202201
Molecular FormulaC15H13FN2O4
Molecular Weight304.28 g/mol
Exact Mass304.09
IUPAC Name4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid
SMILESCc1c(C(=O)CC(=O)C(=O)O)cnn1Cc1ccc(F)cc1
InChIInChI=1S/C15H13FN2O4/c1-9-12(13(19)6-14(20)15(21)22)7-17-18(9)8-10-2-4-11(16)5-3-10/h2-5,7H,6,8H2,1H3,(H,21,22)
InChIKeyPQAPDESLEPTLGR-UHFFFAOYSA-N
XLogP1.61
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(4-fluorophenyl)methyl]-4-methylpyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363461
1-[(4-fluorophenyl)methyl]-5-methoxypyrazole-4-carboxylic acid
CID 115069336
5-cyclopropyl-1-[(4-fluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 63275359
4-[1,3-bis[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-2,4-dioxobutanoic acid
CID 11554026
1-benzyl-5-ethyl-N-[2-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 78874296
5-[(4-chloro-5-methylpyrazol-1-yl)methyl]-2-fluorobenzoic acid
CID 114012248
1-benzyl-5-methyl-N-(4-propylphenyl)pyrazole-4-carboxamide
CID 112827142
N-(2-amino-2-methylpropyl)-1-benzyl-5-methylpyrazole-4-carboxamide
CID 119629878
1-benzyl-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide
CID 22267704
1-[(4-methylphenyl)methyl]-5-[(4-methylphenyl)methylamino]pyrazole-4-carboxylic acid
CID 6618829
1-benzyl-N-[2-(ethylamino)ethyl]-5-methylpyrazole-4-carboxamide
CID 119508720
1-(1-benzyl-5-fluoropyrazol-4-yl)ethanone
CID 115030502

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid (CID 54202201) is 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid is Cc1c(C(=O)CC(=O)C(=O)O)cnn1Cc1ccc(F)cc1.
What is the InChIKey of 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid?
The InChIKey is PQAPDESLEPTLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4/c1-9-12(13(19)6-14(20)15(21)22)7-17-18(9)8-10-2-4-11(16)5-3-10/h2-5,7H,6,8H2,1H3,(H,21,22).
What are the key properties of 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid?
4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid has a molecular weight of 304.28 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluorophenyl)methyl]-5-methylpyrazol-4-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 54202201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).