4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole

C12H12BrN3O3 — CID 118636159

IUPAC4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole
SMILESO=[N+]([O-])c1ccccc1OCCCn1cc(Br)cn1
InChIInChI=1S/C12H12BrN3O3/c13-10-8-14-15(9-10)6-3-7-19-12-5-2-1-4-11(12)16(17)18/h1-2,4-5,8-9H,3,6-7H2
InChIKeyUBFQIDLNHPNJLZ-UHFFFAOYSA-N
MW326.15 g/mol
LogP3.02
Rot. Bonds6

About 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole

4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole (PubChem CID 118636159) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole
PubChem CID118636159
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole
SMILESO=[N+]([O-])c1ccccc1OCCCn1cc(Br)cn1
InChIInChI=1S/C12H12BrN3O3/c13-10-8-14-15(9-10)6-3-7-19-12-5-2-1-4-11(12)16(17)18/h1-2,4-5,8-9H,3,6-7H2
InChIKeyUBFQIDLNHPNJLZ-UHFFFAOYSA-N
XLogP3.02
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-bromopyrazol-1-yl)propyl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19297459
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CID 50999725
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
4-methyl-2-[2-(2-nitrophenoxy)ethyl]-1,2,4-triazol-3-one
CID 75484418
N-[3-[(4-bromopyrazol-1-yl)methyl]phenyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274083
trimethyl-[3-(2-nitrophenoxy)propyl]azanium
CID 57430028
N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4769951
3-bromo-5-[(2-nitrophenoxy)methyl]pyridine
CID 39528226

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole?
The IUPAC name of 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole (CID 118636159) is 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole?
The canonical SMILES for 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole is O=[N+]([O-])c1ccccc1OCCCn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole?
The InChIKey is UBFQIDLNHPNJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c13-10-8-14-15(9-10)6-3-7-19-12-5-2-1-4-11(12)16(17)18/h1-2,4-5,8-9H,3,6-7H2.
What are the key properties of 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole?
4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole has a molecular weight of 326.15 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[3-(2-nitrophenoxy)propyl]pyrazole is sourced from PubChem (CID 118636159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).