4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid

C24H20N4O4 — CID 152875309

IUPAC4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)cc1
InChIInChI=1S/C24H20N4O4/c29-23(26-13-16-4-6-18(7-5-16)24(30)31)19-3-1-2-17(12-19)15-32-20-8-9-21(25-14-20)22-10-11-27-28-22/h1-12,14H,13,15H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyUAHNZJIPXCVDGW-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.68
Rot. Bonds8

About 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid

4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid (PubChem CID 152875309) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid
PubChem CID152875309
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Name4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)cc1
InChIInChI=1S/C24H20N4O4/c29-23(26-13-16-4-6-18(7-5-16)24(30)31)19-3-1-2-17(12-19)15-32-20-8-9-21(25-14-20)22-10-11-27-28-22/h1-12,14H,13,15H2,(H,26,29)(H,27,28)(H,30,31)
InChIKeyUAHNZJIPXCVDGW-UHFFFAOYSA-N
XLogP3.68
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid (CID 152875309) is 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2cccc(COc3ccc(-c4ccn[nH]4)nc3)c2)cc1.
What is the InChIKey of 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid?
The InChIKey is UAHNZJIPXCVDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c29-23(26-13-16-4-6-18(7-5-16)24(30)31)19-3-1-2-17(12-19)15-32-20-8-9-21(25-14-20)22-10-11-27-28-22/h1-12,14H,13,15H2,(H,26,29)(H,27,28)(H,30,31).
What are the key properties of 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid?
4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 428.45 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 152875309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).