4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol

C13H14N4O — CID 123712811

IUPAC4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol
SMILES[C-]#[N+]c1c(N)c(C(C)C)nn1-c1ccc(O)cc1
InChIInChI=1S/C13H14N4O/c1-8(2)12-11(14)13(15-3)17(16-12)9-4-6-10(18)7-5-9/h4-8,18H,14H2,1-2H3
InChIKeyHVBPYMQRUIUFJN-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.83
Rot. Bonds2

About 4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol

4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol (PubChem CID 123712811) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol.

Molecular Properties

Compound Name4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol
PubChem CID123712811
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol
SMILES[C-]#[N+]c1c(N)c(C(C)C)nn1-c1ccc(O)cc1
InChIInChI=1S/C13H14N4O/c1-8(2)12-11(14)13(15-3)17(16-12)9-4-6-10(18)7-5-9/h4-8,18H,14H2,1-2H3
InChIKeyHVBPYMQRUIUFJN-UHFFFAOYSA-N
XLogP2.83
TPSA68.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-propan-2-ylpyrazol-1-yl)phenol?
The IUPAC name of 4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol (CID 123712811) is 4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol.
What is the SMILES notation for 4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol?
The canonical SMILES for 4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol is [C-]#[N+]c1c(N)c(C(C)C)nn1-c1ccc(O)cc1.
What is the InChIKey of 4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol?
The InChIKey is HVBPYMQRUIUFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O/c1-8(2)12-11(14)13(15-3)17(16-12)9-4-6-10(18)7-5-9/h4-8,18H,14H2,1-2H3.
What are the key properties of 4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol?
4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol has a molecular weight of 242.28 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-isocyano-3-propan-2-ylpyrazol-1-yl)phenol is sourced from PubChem (CID 123712811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).