1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole

C12H11BrClN3O2 — CID 66014509

IUPAC1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
SMILESCCc1nn(Cc2ccccc2Br)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrClN3O2/c1-2-10-11(17(18)19)12(14)16(15-10)7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3
InChIKeyCGBFZDVGYZZPAM-UHFFFAOYSA-N
MW344.60 g/mol
LogP3.82
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole

1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole (PubChem CID 66014509) has the molecular formula C12H11BrClN3O2 and a molecular weight of 344.60 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
PubChem CID66014509
Molecular FormulaC12H11BrClN3O2
Molecular Weight344.60 g/mol
Exact Mass342.97
IUPAC Name1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole
SMILESCCc1nn(Cc2ccccc2Br)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C12H11BrClN3O2/c1-2-10-11(17(18)19)12(14)16(15-10)7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3
InChIKeyCGBFZDVGYZZPAM-UHFFFAOYSA-N
XLogP3.82
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromophenyl)methyl]-5-chloro-3-ethylpyrazole-4-carbaldehyde
CID 63276748
5-chloro-3-(methoxymethyl)-1-[(2-methylphenyl)methyl]-4-nitropyrazole
CID 66016294
5-chloro-3-methyl-1-[(2-methylphenyl)methyl]-4-nitropyrazole
CID 66014694
5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-nitropyrazole
CID 66014317
5-chloro-3-ethyl-1-(3-methylbutyl)-4-nitropyrazole
CID 66020170
5-chloro-1-[(2-methylphenyl)methyl]-4-nitro-3-propan-2-ylpyrazole
CID 66015495
N-[(2-bromophenyl)methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018256
5-chloro-3-ethyl-1-(2-fluorophenyl)-4-nitropyrazole
CID 66020322
5-chloro-1-[(3-chlorophenyl)methyl]-4-nitro-3-propylpyrazole
CID 66014301
1-[(2-bromophenyl)methyl]-5-chloro-3-methylpyrazole-4-carbaldehyde
CID 63276706
[1-[(2-bromophenyl)methyl]-3,5-diethylpyrazol-4-yl]methanol
CID 82696869
1-[(2-bromophenyl)methyl]-5-chloro-3-methyl-4-propan-2-ylpyrazole
CID 66015913

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole?
The IUPAC name of 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole (CID 66014509) is 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole is CCc1nn(Cc2ccccc2Br)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole?
The InChIKey is CGBFZDVGYZZPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN3O2/c1-2-10-11(17(18)19)12(14)16(15-10)7-8-5-3-4-6-9(8)13/h3-6H,2,7H2,1H3.
What are the key properties of 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole?
1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole has a molecular weight of 344.60 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-5-chloro-3-ethyl-4-nitropyrazole is sourced from PubChem (CID 66014509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).