4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol

C15H16N4O2 — CID 123646164

IUPAC4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol
SMILES[C-]#[N+]c1c(N)c(C2CCOCC2)nn1-c1ccc(O)cc1
InChIInChI=1S/C15H16N4O2/c1-17-15-13(16)14(10-6-8-21-9-7-10)18-19(15)11-2-4-12(20)5-3-11/h2-5,10,20H,6-9,16H2
InChIKeyDBTBILPATUUPEB-UHFFFAOYSA-N
MW284.32 g/mol
LogP2.60
Rot. Bonds2

About 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol

4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol (PubChem CID 123646164) has the molecular formula C15H16N4O2 and a molecular weight of 284.32 g/mol. Its IUPAC name is 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol.

Molecular Properties

Compound Name4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol
PubChem CID123646164
Molecular FormulaC15H16N4O2
Molecular Weight284.32 g/mol
Exact Mass284.13
IUPAC Name4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol
SMILES[C-]#[N+]c1c(N)c(C2CCOCC2)nn1-c1ccc(O)cc1
InChIInChI=1S/C15H16N4O2/c1-17-15-13(16)14(10-6-8-21-9-7-10)18-19(15)11-2-4-12(20)5-3-11/h2-5,10,20H,6-9,16H2
InChIKeyDBTBILPATUUPEB-UHFFFAOYSA-N
XLogP2.60
TPSA77.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol?
The IUPAC name of 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol (CID 123646164) is 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol.
What is the SMILES notation for 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol?
The canonical SMILES for 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol is [C-]#[N+]c1c(N)c(C2CCOCC2)nn1-c1ccc(O)cc1.
What is the InChIKey of 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol?
The InChIKey is DBTBILPATUUPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2/c1-17-15-13(16)14(10-6-8-21-9-7-10)18-19(15)11-2-4-12(20)5-3-11/h2-5,10,20H,6-9,16H2.
What are the key properties of 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol?
4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol has a molecular weight of 284.32 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-5-isocyano-3-(oxan-4-yl)pyrazol-1-yl]phenol is sourced from PubChem (CID 123646164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).