5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole

C11H8FN3O2 — CID 144783470

IUPAC5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole
SMILESO=C=Nc1cccc(F)c1COc1ccn[nH]1
InChIInChI=1S/C11H8FN3O2/c12-9-2-1-3-10(13-7-16)8(9)6-17-11-4-5-14-15-11/h1-5H,6H2,(H,14,15)
InChIKeyRWPRPGGRYKJKTO-UHFFFAOYSA-N
MW233.20 g/mol
LogP2.10
Rot. Bonds4

About 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole

5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole (PubChem CID 144783470) has the molecular formula C11H8FN3O2 and a molecular weight of 233.20 g/mol. Its IUPAC name is 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole.

Molecular Properties

Compound Name5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole
PubChem CID144783470
Molecular FormulaC11H8FN3O2
Molecular Weight233.20 g/mol
Exact Mass233.06
IUPAC Name5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole
SMILESO=C=Nc1cccc(F)c1COc1ccn[nH]1
InChIInChI=1S/C11H8FN3O2/c12-9-2-1-3-10(13-7-16)8(9)6-17-11-4-5-14-15-11/h1-5H,6H2,(H,14,15)
InChIKeyRWPRPGGRYKJKTO-UHFFFAOYSA-N
XLogP2.10
TPSA67.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.20
LogP ≤ 52.10
H-Bond Donors ≤ 51
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

4-(1H-pyrazol-5-yloxymethyl)pyridine
CID 164914774
1-[3-(fluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666959
2-fluoro-6-isocyanato-N-(2-methoxyethyl)aniline
CID 169354140
carbon dioxide;5-(3,3,3-trifluoro-2,2-dimethylpropoxy)-1H-pyrazole
CID 176525435
N-[2-(1H-pyrazol-5-yloxymethyl)phenyl]hydroxylamine
CID 87170393
1-[3-(difluoromethylsulfanyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666949
5-prop-2-ynoxy-1H-pyrazole
CID 139451946
1-fluoro-3-isocyanato-2-propan-2-yloxybenzene
CID 169354358
1-[3-(difluoromethyl)-2-(1H-pyrazol-5-yloxymethyl)phenyl]-4-methyltetrazol-5-one
CID 140666972
3-bromo-4-[(2-isocyanato-6-methylphenyl)methoxy]benzenethiol
CID 163475339
trimethyl(1H-pyrazol-5-yloxymethyl)silane
CID 155784154
5-(1H-pyrazol-5-yloxy)pentan-1-amine;hydrochloride
CID 164885817

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole?
The IUPAC name of 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole (CID 144783470) is 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole.
What is the SMILES notation for 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole?
The canonical SMILES for 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole is O=C=Nc1cccc(F)c1COc1ccn[nH]1.
What is the InChIKey of 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole?
The InChIKey is RWPRPGGRYKJKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O2/c12-9-2-1-3-10(13-7-16)8(9)6-17-11-4-5-14-15-11/h1-5H,6H2,(H,14,15).
What are the key properties of 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole?
5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole has a molecular weight of 233.20 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluoro-6-isocyanatophenyl)methoxy]-1H-pyrazole is sourced from PubChem (CID 144783470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).