4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid

C26H19N3O4 — CID 2949890

IUPAC4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C1/C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H19N3O4/c1-16-22(25(31)29(27-16)19-13-11-18(12-14-19)26(32)33)23-20-9-5-6-10-21(20)28(24(23)30)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,32,33)/b23-22+
InChIKeyBQSVPWABLRJMPT-GHVJWSGMSA-N
MW437.46 g/mol
LogP4.11
Rot. Bonds4

About 4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid

4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 2949890) has the molecular formula C26H19N3O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is 4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
PubChem CID2949890
Molecular FormulaC26H19N3O4
Molecular Weight437.46 g/mol
Exact Mass437.14
IUPAC Name4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C1/C(=O)N(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C26H19N3O4/c1-16-22(25(31)29(27-16)19-13-11-18(12-14-19)26(32)33)23-20-9-5-6-10-21(20)28(24(23)30)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,32,33)/b23-22+
InChIKeyBQSVPWABLRJMPT-GHVJWSGMSA-N
XLogP4.11
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid (CID 2949890) is 4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid is CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C1/C(=O)N(Cc2ccccc2)c2ccccc21.
What is the InChIKey of 4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is BQSVPWABLRJMPT-GHVJWSGMSA-N. The full InChI is InChI=1S/C26H19N3O4/c1-16-22(25(31)29(27-16)19-13-11-18(12-14-19)26(32)33)23-20-9-5-6-10-21(20)28(24(23)30)15-17-7-3-2-4-8-17/h2-14H,15H2,1H3,(H,32,33)/b23-22+.
What are the key properties of 4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid?
4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 437.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-4-(1-benzyl-2-oxoindol-3-ylidene)-3-methyl-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 2949890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).