1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine

C10H8BrClN4O2 — CID 66157629

IUPAC1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine
SMILESNc1c([N+](=O)[O-])cnn1Cc1cc(Cl)ccc1Br
InChIInChI=1S/C10H8BrClN4O2/c11-8-2-1-7(12)3-6(8)5-15-10(13)9(4-14-15)16(17)18/h1-4H,5,13H2
InChIKeyJSQQJMDZVZFVRU-UHFFFAOYSA-N
MW331.56 g/mol
LogP2.84
Rot. Bonds3

About 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine

1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine (PubChem CID 66157629) has the molecular formula C10H8BrClN4O2 and a molecular weight of 331.56 g/mol. Its IUPAC name is 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine
PubChem CID66157629
Molecular FormulaC10H8BrClN4O2
Molecular Weight331.56 g/mol
Exact Mass329.95
IUPAC Name1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine
SMILESNc1c([N+](=O)[O-])cnn1Cc1cc(Cl)ccc1Br
InChIInChI=1S/C10H8BrClN4O2/c11-8-2-1-7(12)3-6(8)5-15-10(13)9(4-14-15)16(17)18/h1-4H,5,13H2
InChIKeyJSQQJMDZVZFVRU-UHFFFAOYSA-N
XLogP2.84
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-1-[(5-chloro-2-fluorophenyl)methyl]pyrazol-5-amine
CID 114842775
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
1-[[4-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 115524195
3-[(5-amino-4-nitropyrazol-1-yl)methyl]benzonitrile
CID 75440501
2-[(4-chloro-5-methylpyrazol-1-yl)methyl]-6-nitroaniline
CID 107351940
1-[[3-(difluoromethyl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 115526732
1-[(5-chloro-2-nitrophenyl)methyl]pyrazol-4-ol
CID 116799335
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
1-(3-methylbut-2-enyl)-4-nitropyrazol-5-amine
CID 130674327
4-chloro-2-nitroaniline
CID 6979
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 79580932
6-chloro-1-[(4-chlorophenyl)methyl]-5-nitroindazole
CID 59148100

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine (CID 66157629) is 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine is Nc1c([N+](=O)[O-])cnn1Cc1cc(Cl)ccc1Br.
What is the InChIKey of 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine?
The InChIKey is JSQQJMDZVZFVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClN4O2/c11-8-2-1-7(12)3-6(8)5-15-10(13)9(4-14-15)16(17)18/h1-4H,5,13H2.
What are the key properties of 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine?
1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine has a molecular weight of 331.56 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-chlorophenyl)methyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 66157629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).