3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid

C30H25N5O5 — CID 135566712

IUPAC3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid
SMILESCCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)O)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIInChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39)
InChIKeyURCIOERTSWRWBE-UHFFFAOYSA-N
MW535.56 g/mol
LogP5.16
Rot. Bonds7

About 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid

3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid (PubChem CID 135566712) has the molecular formula C30H25N5O5 and a molecular weight of 535.56 g/mol. Its IUPAC name is 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid
PubChem CID135566712
Molecular FormulaC30H25N5O5
Molecular Weight535.56 g/mol
Exact Mass535.19
IUPAC Name3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid
SMILESCCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)O)ccc2O)n3Cc2ccc(=O)[nH]c2)n1
InChIInChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39)
InChIKeyURCIOERTSWRWBE-UHFFFAOYSA-N
XLogP5.16
TPSA139.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid?
The IUPAC name of 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid (CID 135566712) is 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid.
What is the SMILES notation for 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid?
The canonical SMILES for 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid is CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2cc(C(=O)O)ccc2O)n3Cc2ccc(=O)[nH]c2)n1.
What is the InChIKey of 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid?
The InChIKey is URCIOERTSWRWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O5/c1-3-20-13-25(27-10-4-17(2)40-27)35(33-20)21-7-8-24-23(14-21)32-29(22-12-19(30(38)39)6-9-26(22)36)34(24)16-18-5-11-28(37)31-15-18/h4-15,36H,3,16H2,1-2H3,(H,31,37)(H,38,39).
What are the key properties of 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid?
3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid has a molecular weight of 535.56 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]-4-hydroxybenzoic acid is sourced from PubChem (CID 135566712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).