4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C25H20N4O6 — CID 54068187

IUPAC4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=CC=Cc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C25H20N4O6/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35/h3-13,26H,1-2H3,(H,32,33)(H,34,35)
InChIKeyISVDCBGJOLDXGJ-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.23
Rot. Bonds6

About 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 54068187) has the molecular formula C25H20N4O6 and a molecular weight of 472.46 g/mol. Its IUPAC name is 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID54068187
Molecular FormulaC25H20N4O6
Molecular Weight472.46 g/mol
Exact Mass472.14
IUPAC Name4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=CC=Cc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C25H20N4O6/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35/h3-13,26H,1-2H3,(H,32,33)(H,34,35)
InChIKeyISVDCBGJOLDXGJ-UHFFFAOYSA-N
XLogP3.23
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 54068187) is 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=CC=Cc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is ISVDCBGJOLDXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O6/c1-14-20(22(30)28(26-14)18-10-6-16(7-11-18)24(32)33)4-3-5-21-15(2)27-29(23(21)31)19-12-8-17(9-13-19)25(34)35/h3-13,26H,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 472.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]prop-1-enyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 54068187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).