1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole

C13H12BrN3O2 — CID 107086093

IUPAC1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc(C3CC3)n2)c(CBr)c1
InChIInChI=1S/C13H12BrN3O2/c14-8-10-7-11(17(18)19)3-4-13(10)16-6-5-12(15-16)9-1-2-9/h3-7,9H,1-2,8H2
InChIKeyCTMFXILLTATLNB-UHFFFAOYSA-N
MW322.16 g/mol
LogP3.55
Rot. Bonds4

About 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole

1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole (PubChem CID 107086093) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole
PubChem CID107086093
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole
SMILESO=[N+]([O-])c1ccc(-n2ccc(C3CC3)n2)c(CBr)c1
InChIInChI=1S/C13H12BrN3O2/c14-8-10-7-11(17(18)19)3-4-13(10)16-6-5-12(15-16)9-1-2-9/h3-7,9H,1-2,8H2
InChIKeyCTMFXILLTATLNB-UHFFFAOYSA-N
XLogP3.55
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-[2-(bromomethyl)-4-nitrophenyl]pyrrolidine-2,5-dione
CID 129185501
2-[2-(bromomethyl)-4-nitrophenyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 107080648
1-[2-(bromomethyl)-4-nitrophenyl]-3-methylpiperidine
CID 107079018
4-[2-(bromomethyl)-4-nitrophenyl]-2,2,6,6-tetramethylmorpholine
CID 107085435
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
5-(3-cyclopropylpyrazol-1-yl)-4-fluoro-2-nitrobenzoic acid
CID 62494806
7-[2-(bromomethyl)-4-nitrophenyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
CID 107084091
1-[2-(bromomethyl)-4-nitrophenyl]-4-ethyl-3,5-dimethylpyrazole
CID 107085900
1-[2-(hydroxymethyl)-4-nitrophenyl]-N-methylpyrazole-3-carboxamide
CID 64782301
1-[2-(bromomethyl)-4-nitrophenyl]-3,3-dimethylpiperidine
CID 107083888
N-[[2-(3-cyclopropylpyrazol-1-yl)-5-fluorophenyl]methyl]ethanamine
CID 62487619
1-[5-(3-cyclopropylpyrazol-1-yl)-2-nitrophenyl]ethanone
CID 104613728

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole?
The IUPAC name of 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole (CID 107086093) is 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole.
What is the SMILES notation for 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole?
The canonical SMILES for 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole is O=[N+]([O-])c1ccc(-n2ccc(C3CC3)n2)c(CBr)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole?
The InChIKey is CTMFXILLTATLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c14-8-10-7-11(17(18)19)3-4-13(10)16-6-5-12(15-16)9-1-2-9/h3-7,9H,1-2,8H2.
What are the key properties of 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole?
1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole has a molecular weight of 322.16 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-nitrophenyl]-3-cyclopropylpyrazole is sourced from PubChem (CID 107086093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).