2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

C27H27N3O5 — CID 11190667

IUPAC2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(-c4ccoc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H27N3O5/c1-17-13-18(5-10-24(17)35-27(2,3)26(32)33)15-28-25(31)22-14-23(30(4)29-22)20-8-6-19(7-9-20)21-11-12-34-16-21/h5-14,16H,15H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyXMOANMMSPJBNRJ-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.83
Rot. Bonds8

About 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 11190667) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID11190667
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCc1cc(CNC(=O)c2cc(-c3ccc(-c4ccoc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H27N3O5/c1-17-13-18(5-10-24(17)35-27(2,3)26(32)33)15-28-25(31)22-14-23(30(4)29-22)20-8-6-19(7-9-20)21-11-12-34-16-21/h5-14,16H,15H2,1-4H3,(H,28,31)(H,32,33)
InChIKeyXMOANMMSPJBNRJ-UHFFFAOYSA-N
XLogP4.83
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid (CID 11190667) is 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is Cc1cc(CNC(=O)c2cc(-c3ccc(-c4ccoc4)cc3)n(C)n2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is XMOANMMSPJBNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-17-13-18(5-10-24(17)35-27(2,3)26(32)33)15-28-25(31)22-14-23(30(4)29-22)20-8-6-19(7-9-20)21-11-12-34-16-21/h5-14,16H,15H2,1-4H3,(H,28,31)(H,32,33).
What are the key properties of 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 473.53 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-[4-(furan-3-yl)phenyl]-1-methylpyrazole-3-carbonyl]amino]methyl]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11190667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).