1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole

C12H11N3O4 — CID 155217908

IUPAC1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole
SMILESCOc1cccc(N=C=O)c1COc1ccn(O)n1
InChIInChI=1S/C12H11N3O4/c1-18-11-4-2-3-10(13-8-16)9(11)7-19-12-5-6-15(17)14-12/h2-6,17H,7H2,1H3
InChIKeyQZWINDUZHTUTIN-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.68
Rot. Bonds5

About 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole

1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole (PubChem CID 155217908) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole.

Molecular Properties

Compound Name1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole
PubChem CID155217908
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole
SMILESCOc1cccc(N=C=O)c1COc1ccn(O)n1
InChIInChI=1S/C12H11N3O4/c1-18-11-4-2-3-10(13-8-16)9(11)7-19-12-5-6-15(17)14-12/h2-6,17H,7H2,1H3
InChIKeyQZWINDUZHTUTIN-UHFFFAOYSA-N
XLogP1.68
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-3-[(2-methyl-6-nitrophenyl)methoxy]pyrazole
CID 126575691
3-[[2-(fluoromethoxy)-6-nitrophenyl]methoxy]-1-hydroxypyrazole
CID 126579178
[2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylsulfanylphenyl] cyanate
CID 126576251
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoic acid
CID 126579361
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-methylbenzoic acid
CID 126579823
1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene
CID 87276451
3-ethyl-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoic acid
CID 126576153
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
3-(difluoromethoxy)-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl chloride
CID 126579877
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzoyl chloride
CID 126579879
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-prop-1-ynylbenzamide
CID 126579654
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole?
The IUPAC name of 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole (CID 155217908) is 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole.
What is the SMILES notation for 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole?
The canonical SMILES for 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole is COc1cccc(N=C=O)c1COc1ccn(O)n1.
What is the InChIKey of 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole?
The InChIKey is QZWINDUZHTUTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-18-11-4-2-3-10(13-8-16)9(11)7-19-12-5-6-15(17)14-12/h2-6,17H,7H2,1H3.
What are the key properties of 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole?
1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole has a molecular weight of 261.24 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[(2-isocyanato-6-methoxyphenyl)methoxy]pyrazole is sourced from PubChem (CID 155217908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).