5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole

C12H20BrN3O2 — CID 66018722

IUPAC5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole
SMILESCCCc1nn(C)c(C(C)C(Br)CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20BrN3O2/c1-5-7-10-12(16(17)18)11(15(4)14-10)8(3)9(13)6-2/h8-9H,5-7H2,1-4H3
InChIKeyGEWMJTCLQIZXON-UHFFFAOYSA-N
MW318.22 g/mol
LogP3.56
Rot. Bonds6

About 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole

5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole (PubChem CID 66018722) has the molecular formula C12H20BrN3O2 and a molecular weight of 318.22 g/mol. Its IUPAC name is 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole.

Molecular Properties

Compound Name5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole
PubChem CID66018722
Molecular FormulaC12H20BrN3O2
Molecular Weight318.22 g/mol
Exact Mass317.07
IUPAC Name5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole
SMILESCCCc1nn(C)c(C(C)C(Br)CC)c1[N+](=O)[O-]
InChIInChI=1S/C12H20BrN3O2/c1-5-7-10-12(16(17)18)11(15(4)14-10)8(3)9(13)6-2/h8-9H,5-7H2,1-4H3
InChIKeyGEWMJTCLQIZXON-UHFFFAOYSA-N
XLogP3.56
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 53.56
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

N-methyl-3-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butan-2-amine
CID 66017358
5-(3-chloropentan-2-yl)-1-methyl-4-nitro-3-propan-2-ylpyrazole
CID 66011378
(2S)-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]propanoic acid
CID 11818448
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
1-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019067
N,2-dimethyl-N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,3-diamine
CID 115302974
(2S)-3-methyl-2-[(1-methyl-4-nitro-3-propylpyrazole-5-carbonyl)amino]butanoic acid
CID 11266947
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
N-heptan-2-yl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66019032
1-N,1-N-diethyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)propane-1,2-diamine
CID 66019038
3-methyl-2-N-(1-methyl-4-nitro-3-propylpyrazol-5-yl)butane-1,2-diamine
CID 66019068
3-(1,3-dimethyl-4-nitropyrazol-5-yl)pentan-2-ol
CID 63201638

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole?
The IUPAC name of 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole (CID 66018722) is 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole.
What is the SMILES notation for 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole?
The canonical SMILES for 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole is CCCc1nn(C)c(C(C)C(Br)CC)c1[N+](=O)[O-].
What is the InChIKey of 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole?
The InChIKey is GEWMJTCLQIZXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2/c1-5-7-10-12(16(17)18)11(15(4)14-10)8(3)9(13)6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole?
5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole has a molecular weight of 318.22 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromopentan-2-yl)-1-methyl-4-nitro-3-propylpyrazole is sourced from PubChem (CID 66018722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).