CID 174155754

C4H3BN2O2 — CID 174155754

IUPAC—
SMILES[B]C(=O)Oc1ccn[nH]1
InChIInChI=1S/C4H3BN2O2/c5-4(8)9-3-1-2-6-7-3/h1-2H,(H,6,7)
InChIKeyHVZNBAANHSTFHV-UHFFFAOYSA-N
MW121.89 g/mol
LogP0.08
Rot. Bonds1

About CID 174155754

CID 174155754 (PubChem CID 174155754) has the molecular formula C4H3BN2O2 and a molecular weight of 121.89 g/mol.

Molecular Properties

Compound NameCID 174155754
PubChem CID174155754
Molecular FormulaC4H3BN2O2
Molecular Weight121.89 g/mol
Exact Mass122.03
IUPAC Name—
SMILES[B]C(=O)Oc1ccn[nH]1
InChIInChI=1S/C4H3BN2O2/c5-4(8)9-3-1-2-6-7-3/h1-2H,(H,6,7)
InChIKeyHVZNBAANHSTFHV-UHFFFAOYSA-N
XLogP0.08
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.89
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-1H-pyrazole
CID 17852300
5-Acetoxypyrazole
CID 21475685
Pyrazolyl carbamate
CID 22759494
Pyrazolyl dimethylcarbamate
CID 23465088
Cyanatopyrazole
CID 124152595
3-(Difluoromethoxy)-1H-pyrazole
CID 53694029
5-(fluoromethoxy)-1H-pyrazole
CID 68298048
5-(trifluoromethoxy)-1H-pyrazole
CID 76545932
1H-pyrazol-5-yl 2,2-difluoroacetate
CID 146541414
1H-pyrazol-5-yl 2,2,2-trifluoroacetate
CID 174395462
1H-pyrazol-5-yl trifluoromethyl carbonate
CID 174740176
1H-pyrazol-5-yl 2-fluoroacetate
CID 175256167

Frequently Asked Questions

What is the IUPAC name of CID 174155754?
The IUPAC name of CID 174155754 (CID 174155754) is not available.
What is the SMILES notation for CID 174155754?
The canonical SMILES for CID 174155754 is [B]C(=O)Oc1ccn[nH]1.
What is the InChIKey of CID 174155754?
The InChIKey is HVZNBAANHSTFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3BN2O2/c5-4(8)9-3-1-2-6-7-3/h1-2H,(H,6,7).
What are the key properties of CID 174155754?
CID 174155754 has a molecular weight of 121.89 g/mol, XLogP of 0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174155754 is sourced from PubChem (CID 174155754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).