1-phenylpyrazole-3-carbonyl isocyanate

C11H7N3O2 — CID 103512953

IUPAC1-phenylpyrazole-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C11H7N3O2/c15-8-12-11(16)10-6-7-14(13-10)9-4-2-1-3-5-9/h1-7H
InChIKeyGUSZPKCGJOIFGS-UHFFFAOYSA-N
MW213.20 g/mol
LogP1.35
Rot. Bonds2

About 1-phenylpyrazole-3-carbonyl isocyanate

1-phenylpyrazole-3-carbonyl isocyanate (PubChem CID 103512953) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 1-phenylpyrazole-3-carbonyl isocyanate.

Molecular Properties

Compound Name1-phenylpyrazole-3-carbonyl isocyanate
PubChem CID103512953
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name1-phenylpyrazole-3-carbonyl isocyanate
SMILESO=C=NC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C11H7N3O2/c15-8-12-11(16)10-6-7-14(13-10)9-4-2-1-3-5-9/h1-7H
InChIKeyGUSZPKCGJOIFGS-UHFFFAOYSA-N
XLogP1.35
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-phenylpyrazole-3-carboxylic acid
CID 177006873
(3-bromofuran-2-yl)-(1-phenylpyrazol-3-yl)methanone
CID 105101622
1-(4-formylphenyl)pyrazole-3-carboxylic acid
CID 165460673
1-phenyl-N'-(2-phenylacetyl)pyrazole-3-carbohydrazide
CID 46450468
1-phenyl-N-prop-2-enylpyrazole-3-carboxamide
CID 60756667
3-[methyl-(1-phenylpyrazole-3-carbonyl)amino]propanoic acid
CID 60988552
2-(4-bromophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105078940
2-(4-chlorophenyl)-1-(1-phenylpyrazol-3-yl)ethanone
CID 105078013
N-(4-hydroxybutyl)-1-phenylpyrazole-3-carboxamide
CID 106843256
(1-methylimidazol-2-yl)-(1-phenylpyrazol-3-yl)methanone
CID 105101057
N-[(2-methylpropan-2-yl)oxy]-1-phenylpyrazole-3-carboxamide
CID 82723479
methyl 2-[(1-phenylpyrazole-3-carbonyl)amino]acetate
CID 38021237

Frequently Asked Questions

What is the IUPAC name of 1-phenylpyrazole-3-carbonyl isocyanate?
The IUPAC name of 1-phenylpyrazole-3-carbonyl isocyanate (CID 103512953) is 1-phenylpyrazole-3-carbonyl isocyanate.
What is the SMILES notation for 1-phenylpyrazole-3-carbonyl isocyanate?
The canonical SMILES for 1-phenylpyrazole-3-carbonyl isocyanate is O=C=NC(=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of 1-phenylpyrazole-3-carbonyl isocyanate?
The InChIKey is GUSZPKCGJOIFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c15-8-12-11(16)10-6-7-14(13-10)9-4-2-1-3-5-9/h1-7H.
What are the key properties of 1-phenylpyrazole-3-carbonyl isocyanate?
1-phenylpyrazole-3-carbonyl isocyanate has a molecular weight of 213.20 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpyrazole-3-carbonyl isocyanate is sourced from PubChem (CID 103512953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).