3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid

C19H16N4O4 — CID 135657520

IUPAC3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid
SMILESO=C(O)CCc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H16N4O4/c24-10-5-6-11(15(25)9-10)18-17(14(22-23-18)7-8-16(26)27)19-20-12-3-1-2-4-13(12)21-19/h1-6,9,24-25H,7-8H2,(H,20,21)(H,22,23)(H,26,27)
InChIKeyYTSMOADDTYREDY-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.05
Rot. Bonds5

About 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid

3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid (PubChem CID 135657520) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid
PubChem CID135657520
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC Name3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid
SMILESO=C(O)CCc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2[nH]1
InChIInChI=1S/C19H16N4O4/c24-10-5-6-11(15(25)9-10)18-17(14(22-23-18)7-8-16(26)27)19-20-12-3-1-2-4-13(12)21-19/h1-6,9,24-25H,7-8H2,(H,20,21)(H,22,23)(H,26,27)
InChIKeyYTSMOADDTYREDY-UHFFFAOYSA-N
XLogP3.05
TPSA135.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid (CID 135657520) is 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid is O=C(O)CCc1[nH]nc(-c2ccc(O)cc2O)c1-c1nc2ccccc2[nH]1.
What is the InChIKey of 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is YTSMOADDTYREDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4/c24-10-5-6-11(15(25)9-10)18-17(14(22-23-18)7-8-16(26)27)19-20-12-3-1-2-4-13(12)21-19/h1-6,9,24-25H,7-8H2,(H,20,21)(H,22,23)(H,26,27).
What are the key properties of 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid?
3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 364.36 g/mol, XLogP of 3.05, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-benzimidazol-2-yl)-3-(2,4-dihydroxyphenyl)-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 135657520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).