3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide

C12H10BrN5O2 — CID 159780699

IUPAC3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide
SMILESCn1ccc(OCc2c(Br)cccc2C(=O)N=[N+]=[N-])n1
InChIInChI=1S/C12H10BrN5O2/c1-18-6-5-11(16-18)20-7-9-8(12(19)15-17-14)3-2-4-10(9)13/h2-6H,7H2,1H3
InChIKeyNHIASTGSZAYRQN-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.21
Rot. Bonds4

About 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide

3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide (PubChem CID 159780699) has the molecular formula C12H10BrN5O2 and a molecular weight of 336.15 g/mol. Its IUPAC name is 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide.

Molecular Properties

Compound Name3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide
PubChem CID159780699
Molecular FormulaC12H10BrN5O2
Molecular Weight336.15 g/mol
Exact Mass335.00
IUPAC Name3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide
SMILESCn1ccc(OCc2c(Br)cccc2C(=O)N=[N+]=[N-])n1
InChIInChI=1S/C12H10BrN5O2/c1-18-6-5-11(16-18)20-7-9-8(12(19)15-17-14)3-2-4-10(9)13/h2-6H,7H2,1H3
InChIKeyNHIASTGSZAYRQN-UHFFFAOYSA-N
XLogP3.21
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethyl)-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide
CID 160731270
methyl 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 158573209
3-bromo-N-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 159230943
3-[(2,6-dibromophenyl)methoxy]-1-methylpyrazole
CID 159067473
3-[[2-bromo-6-(sulfinylamino)phenyl]methoxy]-1-methylpyrazole
CID 158886137
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-propan-2-yloxybenzoyl azide
CID 126579883
2-[(1-hydroxypyrazol-3-yl)oxymethyl]-3-(trifluoromethoxy)benzoyl azide
CID 126579472
3-ethoxy-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl chloride
CID 161470695
N-bromo-3-chloro-2-[(1-methylpyrazol-3-yl)oxymethyl]benzamide
CID 147911483
3-bromo-2-[(1-hydroxypyrazol-3-yl)oxymethyl]benzoyl bromide
CID 126579440
methyl 3-methyl-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoate
CID 138495699
N-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]-3-(trifluoromethylsulfanyl)benzamide
CID 157459494

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide?
The IUPAC name of 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide (CID 159780699) is 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide.
What is the SMILES notation for 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide?
The canonical SMILES for 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide is Cn1ccc(OCc2c(Br)cccc2C(=O)N=[N+]=[N-])n1.
What is the InChIKey of 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide?
The InChIKey is NHIASTGSZAYRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN5O2/c1-18-6-5-11(16-18)20-7-9-8(12(19)15-17-14)3-2-4-10(9)13/h2-6H,7H2,1H3.
What are the key properties of 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide?
3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide has a molecular weight of 336.15 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(1-methylpyrazol-3-yl)oxymethyl]benzoyl azide is sourced from PubChem (CID 159780699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).