isocyanic acid;1H-pyrazole

C4H5N3O — CID 87919641

IUPACisocyanic acid;1H-pyrazole
SMILESN=C=O.c1cn[nH]c1
InChIInChI=1S/C3H4N2.CHNO/c1-2-4-5-3-1;2-1-3/h1-3H,(H,4,5);2H
InChIKeyBKQLVDHZOQVXHF-UHFFFAOYSA-N
MW111.10 g/mol
LogP0.31
Rot. Bonds

About isocyanic acid;1H-pyrazole

isocyanic acid;1H-pyrazole (PubChem CID 87919641) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is isocyanic acid;1H-pyrazole.

Molecular Properties

Compound Nameisocyanic acid;1H-pyrazole
PubChem CID87919641
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Nameisocyanic acid;1H-pyrazole
SMILESN=C=O.c1cn[nH]c1
InChIInChI=1S/C3H4N2.CHNO/c1-2-4-5-3-1;2-1-3/h1-3H,(H,4,5);2H
InChIKeyBKQLVDHZOQVXHF-UHFFFAOYSA-N
XLogP0.31
TPSA69.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;1H-pyrazole?
The IUPAC name of isocyanic acid;1H-pyrazole (CID 87919641) is isocyanic acid;1H-pyrazole.
What is the SMILES notation for isocyanic acid;1H-pyrazole?
The canonical SMILES for isocyanic acid;1H-pyrazole is N=C=O.c1cn[nH]c1.
What is the InChIKey of isocyanic acid;1H-pyrazole?
The InChIKey is BKQLVDHZOQVXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4N2.CHNO/c1-2-4-5-3-1;2-1-3/h1-3H,(H,4,5);2H.
What are the key properties of isocyanic acid;1H-pyrazole?
isocyanic acid;1H-pyrazole has a molecular weight of 111.10 g/mol, XLogP of 0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;1H-pyrazole is sourced from PubChem (CID 87919641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).