1-[(3-azidophenyl)methyl]-4-bromopyrazole

C10H8BrN5 — CID 169325657

IUPAC1-[(3-azidophenyl)methyl]-4-bromopyrazole
SMILES[N-]=[N+]=Nc1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C10H8BrN5/c11-9-5-13-16(7-9)6-8-2-1-3-10(4-8)14-15-12/h1-5,7H,6H2
InChIKeyIHYXXBCWTRGZOK-UHFFFAOYSA-N
MW278.11 g/mol
LogP3.64
Rot. Bonds3

About 1-[(3-azidophenyl)methyl]-4-bromopyrazole

1-[(3-azidophenyl)methyl]-4-bromopyrazole (PubChem CID 169325657) has the molecular formula C10H8BrN5 and a molecular weight of 278.11 g/mol. Its IUPAC name is 1-[(3-azidophenyl)methyl]-4-bromopyrazole.

Molecular Properties

Compound Name1-[(3-azidophenyl)methyl]-4-bromopyrazole
PubChem CID169325657
Molecular FormulaC10H8BrN5
Molecular Weight278.11 g/mol
Exact Mass277.00
IUPAC Name1-[(3-azidophenyl)methyl]-4-bromopyrazole
SMILES[N-]=[N+]=Nc1cccc(Cn2cc(Br)cn2)c1
InChIInChI=1S/C10H8BrN5/c11-9-5-13-16(7-9)6-8-2-1-3-10(4-8)14-15-12/h1-5,7H,6H2
InChIKeyIHYXXBCWTRGZOK-UHFFFAOYSA-N
XLogP3.64
TPSA66.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.11
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-azido-1-benzylpyrazole
CID 57301951
2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]isoindole-1,3-dione
CID 168518090
2-[[3-[(4-bromopyrazol-1-yl)methyl]anilino]methylidene]propanedinitrile
CID 168543532
1-[3-[(4-bromopyrazol-1-yl)methyl]anilino]-3-chloropropan-2-ol
CID 168638839
2-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 71834328
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-chlorobenzenesulfonamide
CID 22206733
(4-benzylpiperazin-1-yl)-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]methanone
CID 19290845
4-[(4-bromopyrazol-1-yl)methyl]-N-methylpyridin-2-amine
CID 62465451
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19334273
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290716
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-2,4-difluorobenzenesulfonamide
CID 22206753
3-[1-[(3-bromophenyl)methyl]pyrazol-4-yl]propan-1-amine
CID 63276910

Frequently Asked Questions

What is the IUPAC name of 1-[(3-azidophenyl)methyl]-4-bromopyrazole?
The IUPAC name of 1-[(3-azidophenyl)methyl]-4-bromopyrazole (CID 169325657) is 1-[(3-azidophenyl)methyl]-4-bromopyrazole.
What is the SMILES notation for 1-[(3-azidophenyl)methyl]-4-bromopyrazole?
The canonical SMILES for 1-[(3-azidophenyl)methyl]-4-bromopyrazole is [N-]=[N+]=Nc1cccc(Cn2cc(Br)cn2)c1.
What is the InChIKey of 1-[(3-azidophenyl)methyl]-4-bromopyrazole?
The InChIKey is IHYXXBCWTRGZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrN5/c11-9-5-13-16(7-9)6-8-2-1-3-10(4-8)14-15-12/h1-5,7H,6H2.
What are the key properties of 1-[(3-azidophenyl)methyl]-4-bromopyrazole?
1-[(3-azidophenyl)methyl]-4-bromopyrazole has a molecular weight of 278.11 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-azidophenyl)methyl]-4-bromopyrazole is sourced from PubChem (CID 169325657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).