2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid

C16H19N3O3 — CID 127244995

IUPAC2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cc(CNC2CCOCC2)cn1
InChIInChI=1S/C16H19N3O3/c20-16(21)14-3-1-2-4-15(14)19-11-12(10-18-19)9-17-13-5-7-22-8-6-13/h1-4,10-11,13,17H,5-9H2,(H,20,21)
InChIKeyQHGNRRBUIYNERH-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.84
Rot. Bonds5

About 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid

2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid (PubChem CID 127244995) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid
PubChem CID127244995
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccccc1-n1cc(CNC2CCOCC2)cn1
InChIInChI=1S/C16H19N3O3/c20-16(21)14-3-1-2-4-15(14)19-11-12(10-18-19)9-17-13-5-7-22-8-6-13/h1-4,10-11,13,17H,5-9H2,(H,20,21)
InChIKeyQHGNRRBUIYNERH-UHFFFAOYSA-N
XLogP1.84
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid (CID 127244995) is 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid is O=C(O)c1ccccc1-n1cc(CNC2CCOCC2)cn1.
What is the InChIKey of 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is QHGNRRBUIYNERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-16(21)14-3-1-2-4-15(14)19-11-12(10-18-19)9-17-13-5-7-22-8-6-13/h1-4,10-11,13,17H,5-9H2,(H,20,21).
What are the key properties of 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid?
2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 301.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(oxan-4-ylamino)methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 127244995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).