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

C12H11N3O2 — CID 83918297

IUPAC3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole
SMILESCOc1ccc(-c2cc(N=C=O)nn2C)cc1
InChIInChI=1S/C12H11N3O2/c1-15-11(7-12(14-15)13-8-16)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3
InChIKeyJYSJFIYGGQUZEQ-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.06
Rot. Bonds3

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

3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole (PubChem CID 83918297) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole
PubChem CID83918297
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole
SMILESCOc1ccc(-c2cc(N=C=O)nn2C)cc1
InChIInChI=1S/C12H11N3O2/c1-15-11(7-12(14-15)13-8-16)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3
InChIKeyJYSJFIYGGQUZEQ-UHFFFAOYSA-N
XLogP2.06
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxylate
CID 7219874
[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]methanethiol
CID 82159155
N,N-diethyl-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336301
N-tert-butyl-5-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336303
2-[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]acetic acid
CID 82479288
3-hexyl-5-(4-methoxyphenyl)-1-methylpyrazole
CID 135066490
2-[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]ethanamine
CID 82071880
5-(4-methoxyphenyl)-1-methyl-N-(3,4,5-trimethoxyphenyl)pyrazole-3-carboxamide
CID 110336337
1-[4-[5-(4-methoxyphenyl)-1-methylpyrazole-3-carbonyl]piperazin-1-yl]ethanone
CID 110336273
[5-(4-methoxyphenyl)-1-methylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 110336268
benzenesulfonamide;5-(4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole
CID 142190526
5-bromo-3-(4-methoxyphenyl)-1-methylpyrazole
CID 84711805

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole?
The IUPAC name of 3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole (CID 83918297) is 3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole.
What is the SMILES notation for 3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole?
The canonical SMILES for 3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole is COc1ccc(-c2cc(N=C=O)nn2C)cc1.
What is the InChIKey of 3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole?
The InChIKey is JYSJFIYGGQUZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-15-11(7-12(14-15)13-8-16)9-3-5-10(17-2)6-4-9/h3-7H,1-2H3.
What are the key properties of 3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole?
3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole has a molecular weight of 229.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-5-(4-methoxyphenyl)-1-methylpyrazole is sourced from PubChem (CID 83918297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).