5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole

C11H8FN3O — CID 83917255

IUPAC5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole
SMILESCn1ncc(N=C=O)c1-c1cccc(F)c1
InChIInChI=1S/C11H8FN3O/c1-15-11(10(6-14-15)13-7-16)8-3-2-4-9(12)5-8/h2-6H,1H3
InChIKeyBKEHHWJOUZVNQM-UHFFFAOYSA-N
MW217.20 g/mol
LogP2.19
Rot. Bonds2

About 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole

5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole (PubChem CID 83917255) has the molecular formula C11H8FN3O and a molecular weight of 217.20 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole
PubChem CID83917255
Molecular FormulaC11H8FN3O
Molecular Weight217.20 g/mol
Exact Mass217.07
IUPAC Name5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole
SMILESCn1ncc(N=C=O)c1-c1cccc(F)c1
InChIInChI=1S/C11H8FN3O/c1-15-11(10(6-14-15)13-7-16)8-3-2-4-9(12)5-8/h2-6H,1H3
InChIKeyBKEHHWJOUZVNQM-UHFFFAOYSA-N
XLogP2.19
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 52.19
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'}

Analyze 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]methanamine
CID 83819837
2-(4-isocyanato-1-methylpyrazol-5-yl)phenol
CID 136934483
1-[5-(3-fluorophenyl)-1-methylpyrazol-4-yl]-N-methylethanamine
CID 105492900
5-(3-fluorophenyl)-1-methylindazole
CID 134375389
3-isocyanato-7-methylpyrazolo[1,5-a]pyridine
CID 83914617
[5-(3-fluorophenyl)-1-methyltriazol-4-yl]methanamine
CID 82207879
5-fluoro-3-isocyanato-1-methylindazole
CID 83915484
4-ethyl-5-(3-fluorophenyl)-1-methylpyrazol-3-amine
CID 105474027
1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene
CID 175062360
2-(3-fluorophenyl)-6-isocyanato-1,3-benzoxazole
CID 169354530
(4-fluoro-2-isocyanatophenyl)methanamine
CID 172855842
4-(3-fluorophenyl)-1,2-dimethyl-5-quinoxalin-6-ylpyrazol-3-one
CID 16730340

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole?
The IUPAC name of 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole (CID 83917255) is 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole.
What is the SMILES notation for 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole?
The canonical SMILES for 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole is Cn1ncc(N=C=O)c1-c1cccc(F)c1.
What is the InChIKey of 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole?
The InChIKey is BKEHHWJOUZVNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O/c1-15-11(10(6-14-15)13-7-16)8-3-2-4-9(12)5-8/h2-6H,1H3.
What are the key properties of 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole?
5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole has a molecular weight of 217.20 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-isocyanato-1-methylpyrazole is sourced from PubChem (CID 83917255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).