3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid

C24H21N3O5 — CID 164991415

IUPAC3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1Cc1ccc(C(=O)Nc2cccc(C)c2)o1
InChIInChI=1S/C24H21N3O5/c1-14-5-3-7-17(11-14)25-22(28)21-10-9-19(32-21)13-20-15(2)26-27(23(20)29)18-8-4-6-16(12-18)24(30)31/h3-12,20H,13H2,1-2H3,(H,25,28)(H,30,31)
InChIKeyHKDXHOOANCAUJQ-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.12
Rot. Bonds6

About 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid

3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid (PubChem CID 164991415) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid
PubChem CID164991415
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid
SMILESCC1=NN(c2cccc(C(=O)O)c2)C(=O)C1Cc1ccc(C(=O)Nc2cccc(C)c2)o1
InChIInChI=1S/C24H21N3O5/c1-14-5-3-7-17(11-14)25-22(28)21-10-9-19(32-21)13-20-15(2)26-27(23(20)29)18-8-4-6-16(12-18)24(30)31/h3-12,20H,13H2,1-2H3,(H,25,28)(H,30,31)
InChIKeyHKDXHOOANCAUJQ-UHFFFAOYSA-N
XLogP4.12
TPSA112.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid (CID 164991415) is 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid is CC1=NN(c2cccc(C(=O)O)c2)C(=O)C1Cc1ccc(C(=O)Nc2cccc(C)c2)o1.
What is the InChIKey of 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid?
The InChIKey is HKDXHOOANCAUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14-5-3-7-17(11-14)25-22(28)21-10-9-19(32-21)13-20-15(2)26-27(23(20)29)18-8-4-6-16(12-18)24(30)31/h3-12,20H,13H2,1-2H3,(H,25,28)(H,30,31).
What are the key properties of 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid?
3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid has a molecular weight of 431.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[[5-[(3-methylphenyl)carbamoyl]furan-2-yl]methyl]-5-oxo-4H-pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 164991415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).