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

C27H22N4O6 — CID 3017494

IUPAC4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=CC=CC=Cc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C27H22N4O6/c1-16-22(24(32)30(28-16)20-12-8-18(9-13-20)26(34)35)6-4-3-5-7-23-17(2)29-31(25(23)33)21-14-10-19(11-15-21)27(36)37/h3-15,28H,1-2H3,(H,34,35)(H,36,37)
InChIKeyNBEUSCGCFAKPOW-UHFFFAOYSA-N
MW498.50 g/mol
LogP3.79
Rot. Bonds7

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

4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 3017494) has the molecular formula C27H22N4O6 and a molecular weight of 498.50 g/mol. Its IUPAC name is 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID3017494
Molecular FormulaC27H22N4O6
Molecular Weight498.50 g/mol
Exact Mass498.15
IUPAC Name4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=CC=CC=Cc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O
InChIInChI=1S/C27H22N4O6/c1-16-22(24(32)30(28-16)20-12-8-18(9-13-20)26(34)35)6-4-3-5-7-23-17(2)29-31(25(23)33)21-14-10-19(11-15-21)27(36)37/h3-15,28H,1-2H3,(H,34,35)(H,36,37)
InChIKeyNBEUSCGCFAKPOW-UHFFFAOYSA-N
XLogP3.79
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 53.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 3017494) is 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=CC=CC=Cc1c(C)[nH]n(-c2ccc(C(=O)O)cc2)c1=O.
What is the InChIKey of 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is NBEUSCGCFAKPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O6/c1-16-22(24(32)30(28-16)20-12-8-18(9-13-20)26(34)35)6-4-3-5-7-23-17(2)29-31(25(23)33)21-14-10-19(11-15-21)27(36)37/h3-15,28H,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 498.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[1-(4-carboxyphenyl)-3-methyl-5-oxopyrazol-4-ylidene]penta-1,3-dienyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 3017494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).