4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid

C15H14N2O5 — CID 91146907

IUPAC4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
SMILESCOc1ccc(Cc2cn[nH]c2C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C15H14N2O5/c1-22-11-4-2-9(3-5-11)6-10-8-16-17-14(10)12(18)7-13(19)15(20)21/h2-5,8H,6-7H2,1H3,(H,16,17)(H,20,21)
InChIKeyMWTFXSOUBRRLHB-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.24
Rot. Bonds7

About 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid

4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid (PubChem CID 91146907) has the molecular formula C15H14N2O5 and a molecular weight of 302.29 g/mol. Its IUPAC name is 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid.

Molecular Properties

Compound Name4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
PubChem CID91146907
Molecular FormulaC15H14N2O5
Molecular Weight302.29 g/mol
Exact Mass302.09
IUPAC Name4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
SMILESCOc1ccc(Cc2cn[nH]c2C(=O)CC(=O)C(=O)O)cc1
InChIInChI=1S/C15H14N2O5/c1-22-11-4-2-9(3-5-11)6-10-8-16-17-14(10)12(18)7-13(19)15(20)21/h2-5,8H,6-7H2,1H3,(H,16,17)(H,20,21)
InChIKeyMWTFXSOUBRRLHB-UHFFFAOYSA-N
XLogP1.24
TPSA109.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.24
H-Bond Donors ≤ 52
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-[4-[(4-methylphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid
CID 90833893
4-[2-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 90748064
4-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 91110086
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
2-(5-methoxycarbonyl-1H-pyrazol-4-yl)acetic acid
CID 83876349
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-3-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138681
2-[5-(2,5-dimethoxyphenyl)-1H-pyrazol-4-yl]acetic acid
CID 82302593
3-hydroxy-3-[4-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138965
2-(4-methoxyphenyl)-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 17450711
methyl 4-[[5-(trifluoromethyl)-1H-pyrazol-4-yl]methyl]benzoate
CID 91610562
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
1-ethyl-4-methoxybenzene;(5-phenyl-1H-pyrazol-4-yl)methanamine
CID 143794069

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid?
The IUPAC name of 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid (CID 91146907) is 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid.
What is the SMILES notation for 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid?
The canonical SMILES for 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid is COc1ccc(Cc2cn[nH]c2C(=O)CC(=O)C(=O)O)cc1.
What is the InChIKey of 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid?
The InChIKey is MWTFXSOUBRRLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O5/c1-22-11-4-2-9(3-5-11)6-10-8-16-17-14(10)12(18)7-13(19)15(20)21/h2-5,8H,6-7H2,1H3,(H,16,17)(H,20,21).
What are the key properties of 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid?
4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid has a molecular weight of 302.29 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl]-2,4-dioxobutanoic acid is sourced from PubChem (CID 91146907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).