4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid

C19H14N4O4 — CID 156640427

IUPAC4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2nc3cc(-c4cnn(C5COC5)c4)ccc3o2)ccn1
InChIInChI=1S/C19H14N4O4/c24-19(25)16-6-12(3-4-20-16)18-22-15-5-11(1-2-17(15)27-18)13-7-21-23(8-13)14-9-26-10-14/h1-8,14H,9-10H2,(H,24,25)
InChIKeySCSFDOSRUVIDHB-UHFFFAOYSA-N
MW362.35 g/mol
LogP3.02
Rot. Bonds4

About 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid

4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid (PubChem CID 156640427) has the molecular formula C19H14N4O4 and a molecular weight of 362.35 g/mol. Its IUPAC name is 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid
PubChem CID156640427
Molecular FormulaC19H14N4O4
Molecular Weight362.35 g/mol
Exact Mass362.10
IUPAC Name4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cc(-c2nc3cc(-c4cnn(C5COC5)c4)ccc3o2)ccn1
InChIInChI=1S/C19H14N4O4/c24-19(25)16-6-12(3-4-20-16)18-22-15-5-11(1-2-17(15)27-18)13-7-21-23(8-13)14-9-26-10-14/h1-8,14H,9-10H2,(H,24,25)
InChIKeySCSFDOSRUVIDHB-UHFFFAOYSA-N
XLogP3.02
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid (CID 156640427) is 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid is O=C(O)c1cc(-c2nc3cc(-c4cnn(C5COC5)c4)ccc3o2)ccn1.
What is the InChIKey of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid?
The InChIKey is SCSFDOSRUVIDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4/c24-19(25)16-6-12(3-4-20-16)18-22-15-5-11(1-2-17(15)27-18)13-7-21-23(8-13)14-9-26-10-14/h1-8,14H,9-10H2,(H,24,25).
What are the key properties of 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid?
4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid has a molecular weight of 362.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(oxetan-3-yl)pyrazol-4-yl]-1,3-benzoxazol-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 156640427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).