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

C20H18N4O5 — CID 3152411

IUPAC4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(C(=O)O)cc2)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)14-8-7-13(29-14)11-3-5-12(6-4-11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H2,21,23,25)(H2,22,24,26)
InChIKeyMVKCLHVAAFTEKA-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.47
Rot. Bonds5

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

4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid (PubChem CID 3152411) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is 4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
PubChem CID3152411
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC Name4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(C(=O)O)cc2)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)14-8-7-13(29-14)11-3-5-12(6-4-11)20(27)28/h3-8,17H,1-2H3,(H,27,28)(H2,21,23,25)(H2,22,24,26)
InChIKeyMVKCLHVAAFTEKA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid (CID 3152411) is 4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[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(-c2ccc(C(=O)O)cc2)o1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid?
The InChIKey is MVKCLHVAAFTEKA-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)14-8-7-13(29-14)11-3-5-12(6-4-11)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 4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid?
4-[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 4-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 3152411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).