3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid

C20H18N4O5 — CID 3151565

IUPAC3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C20H18N4O5/c1-9-15(18(25)23-21-9)17(16-10(2)22-24-19(16)26)14-7-6-13(29-14)11-4-3-5-12(8-11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H2,21,23,25)(H2,22,24,26)
InChIKeyYEEBRLYWONMNBK-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.47
Rot. Bonds5

About 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid

3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid (PubChem CID 3151565) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
PubChem CID3151565
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C20H18N4O5/c1-9-15(18(25)23-21-9)17(16-10(2)22-24-19(16)26)14-7-6-13(29-14)11-4-3-5-12(8-11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H2,21,23,25)(H2,22,24,26)
InChIKeyYEEBRLYWONMNBK-UHFFFAOYSA-N
XLogP2.47
TPSA147.74 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Analyze 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}-2-chlorobenzoic acid
CID 3155996
2-[5-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
CID 3151563
4-[[5-(4-Fluorophenyl)furan-2-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3151564
4-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}benzoic acid
CID 3152411
methyl 4-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}benzoate
CID 3152413
3-[5-[Bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-furanyl]benzoic acid methyl ester
CID 3152845
Methyl 2-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoate
CID 3155999
4-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]phenyl 4-methoxybenzoate
CID 2913985
4,4'-[(5-methylfuran-2-yl)methanediyl]bis(3-methyl-1H-pyrazol-5-ol)
CID 2912963
ethyl 5-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}-2-chlorobenzoate
CID 2928012
methyl 5-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}-2-chlorobenzoate
CID 3152849
ethyl 3-{5-[bis(5-hydroxy-3-methyl-1H-pyrazol-4-yl)methyl]furan-2-yl}benzoate
CID 3152850

Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid (CID 3151565) is 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid is Cc1[nH][nH]c(=O)c1C(c1ccc(-c2cccc(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid?
The InChIKey is YEEBRLYWONMNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-9-15(18(25)23-21-9)17(16-10(2)22-24-19(16)26)14-7-6-13(29-14)11-4-3-5-12(8-11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H2,21,23,25)(H2,22,24,26).
What are the key properties of 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid?
3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid has a molecular weight of 394.39 g/mol, XLogP of 2.47, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3151565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).