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

C20H17ClN4O5 — CID 3155996

IUPAC5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C20H17ClN4O5/c1-8-15(18(26)24-22-8)17(16-9(2)23-25-19(16)27)14-6-5-13(30-14)10-3-4-12(21)11(7-10)20(28)29/h3-7,17H,1-2H3,(H,28,29)(H2,22,24,26)(H2,23,25,27)
InChIKeyBYBCGGBFIRCZOR-UHFFFAOYSA-N
MW428.83 g/mol
LogP3.13
Rot. Bonds5

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

5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid (PubChem CID 3155996) has the molecular formula C20H17ClN4O5 and a molecular weight of 428.83 g/mol. Its IUPAC name is 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid
PubChem CID3155996
Molecular FormulaC20H17ClN4O5
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC Name5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid
SMILESCc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O
InChIInChI=1S/C20H17ClN4O5/c1-8-15(18(26)24-22-8)17(16-9(2)23-25-19(16)27)14-6-5-13(30-14)10-3-4-12(21)11(7-10)20(28)29/h3-7,17H,1-2H3,(H,28,29)(H2,22,24,26)(H2,23,25,27)
InChIKeyBYBCGGBFIRCZOR-UHFFFAOYSA-N
XLogP3.13
TPSA147.74 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.83
LogP ≤ 53.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid (CID 3155996) is 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid is Cc1[nH][nH]c(=O)c1C(c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1c(C)[nH][nH]c1=O.
What is the InChIKey of 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid?
The InChIKey is BYBCGGBFIRCZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O5/c1-8-15(18(26)24-22-8)17(16-9(2)23-25-19(16)27)14-6-5-13(30-14)10-3-4-12(21)11(7-10)20(28)29/h3-7,17H,1-2H3,(H,28,29)(H2,22,24,26)(H2,23,25,27).
What are the key properties of 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid?
5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid has a molecular weight of 428.83 g/mol, XLogP of 3.13, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 3155996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).