5-isocyanato-3-methyl-1-phenylpyrazole

C11H9N3O — CID 82076309

IUPAC5-isocyanato-3-methyl-1-phenylpyrazole
SMILESCc1cc(N=C=O)n(-c2ccccc2)n1
InChIInChI=1S/C11H9N3O/c1-9-7-11(12-8-15)14(13-9)10-5-3-2-4-6-10/h2-7H,1H3
InChIKeyADIADGRUIGOGSB-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.15
Rot. Bonds2

About 5-isocyanato-3-methyl-1-phenylpyrazole

5-isocyanato-3-methyl-1-phenylpyrazole (PubChem CID 82076309) has the molecular formula C11H9N3O and a molecular weight of 199.21 g/mol. Its IUPAC name is 5-isocyanato-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name5-isocyanato-3-methyl-1-phenylpyrazole
PubChem CID82076309
Molecular FormulaC11H9N3O
Molecular Weight199.21 g/mol
Exact Mass199.07
IUPAC Name5-isocyanato-3-methyl-1-phenylpyrazole
SMILESCc1cc(N=C=O)n(-c2ccccc2)n1
InChIInChI=1S/C11H9N3O/c1-9-7-11(12-8-15)14(13-9)10-5-3-2-4-6-10/h2-7H,1H3
InChIKeyADIADGRUIGOGSB-UHFFFAOYSA-N
XLogP2.15
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.15
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

1-(4-bromophenyl)-5-isocyanato-3-methylpyrazole
CID 82093778
5-chloro-3-methyl-1-phenylpyrazole
CID 2735771
(5-methyl-2-phenylpyrazol-3-yl) hydrogen carbonate
CID 175140326
5-chloro-3-methyl-1-phenylpyrazole;formyl chloride
CID 175273197
(5-methyl-2-phenylpyrazol-3-yl)hydrazine
CID 55279869
4-hydroxy-6-methyl-3-[(E)-C-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)carbonimidoyl]pyran-2-one
CID 135636183
3-methyl-5-[(2-methylpropan-2-yl)oxy]-1-phenylpyrazole
CID 59067540
4-(3,5-dimethylpyrazol-1-yl)benzaldehyde
CID 16640533
(5-methyl-2-phenylpyrazol-3-yl) 2-methylpropanoate
CID 155801750
ethane;6-methyl-3-oxo-2-phenylpyridazine-4-carboxamide
CID 143678267
3,8-bis(3,5-dimethylpyrazol-1-yl)-5,10-diphenyl-4b,9b-dihydroindolo[3,2-b]indole
CID 163703385
3-cyclopropyl-5-isothiocyanato-1-phenylpyrazole
CID 56604747

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-3-methyl-1-phenylpyrazole?
The IUPAC name of 5-isocyanato-3-methyl-1-phenylpyrazole (CID 82076309) is 5-isocyanato-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 5-isocyanato-3-methyl-1-phenylpyrazole?
The canonical SMILES for 5-isocyanato-3-methyl-1-phenylpyrazole is Cc1cc(N=C=O)n(-c2ccccc2)n1.
What is the InChIKey of 5-isocyanato-3-methyl-1-phenylpyrazole?
The InChIKey is ADIADGRUIGOGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O/c1-9-7-11(12-8-15)14(13-9)10-5-3-2-4-6-10/h2-7H,1H3.
What are the key properties of 5-isocyanato-3-methyl-1-phenylpyrazole?
5-isocyanato-3-methyl-1-phenylpyrazole has a molecular weight of 199.21 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 82076309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).