1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole

C10H7ClN4O4 — CID 43169178

IUPAC1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1ccc(Cl)c(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C10H7ClN4O4/c11-10-2-1-8(14(16)17)3-7(10)5-13-6-9(4-12-13)15(18)19/h1-4,6H,5H2
InChIKeyVNNUITBZPQYRFL-UHFFFAOYSA-N
MW282.64 g/mol
LogP2.40
Rot. Bonds4

About 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole

1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole (PubChem CID 43169178) has the molecular formula C10H7ClN4O4 and a molecular weight of 282.64 g/mol. Its IUPAC name is 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole.

Molecular Properties

Compound Name1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
PubChem CID43169178
Molecular FormulaC10H7ClN4O4
Molecular Weight282.64 g/mol
Exact Mass282.02
IUPAC Name1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
SMILESO=[N+]([O-])c1ccc(Cl)c(Cn2cc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C10H7ClN4O4/c11-10-2-1-8(14(16)17)3-7(10)5-13-6-9(4-12-13)15(18)19/h1-4,6H,5H2
InChIKeyVNNUITBZPQYRFL-UHFFFAOYSA-N
XLogP2.40
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.64
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 134016077
1-[(2,4-difluorophenyl)methyl]-4-nitropyrazole
CID 75357814
1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
2-chloro-4-[(4-nitropyrazol-1-yl)methyl]pyridine
CID 62300486
1-[(2-chloro-5-nitrophenyl)methyl]indazole
CID 62140370
1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-4-nitropyrazole
CID 155697112
3-methyl-4-[(4-nitropyrazol-1-yl)methyl]benzonitrile
CID 114481365
1-[(2-chloro-5-nitrophenyl)methyl]piperidine
CID 43350269
1-[(2-chloro-5-nitrophenyl)methyl]pyrrolidine-2,5-dione
CID 43169169
N-[[1-[(2-chloro-4-nitrophenyl)methyl]pyrazol-4-yl]methyl]propan-1-amine
CID 62730307
1-[(4-ethenylphenyl)methyl]-4-nitropyrazole
CID 91823815
[2-[(4-bromopyrazol-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 62244286

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole?
The IUPAC name of 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole (CID 43169178) is 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole.
What is the SMILES notation for 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole?
The canonical SMILES for 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole is O=[N+]([O-])c1ccc(Cl)c(Cn2cc([N+](=O)[O-])cn2)c1.
What is the InChIKey of 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole?
The InChIKey is VNNUITBZPQYRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN4O4/c11-10-2-1-8(14(16)17)3-7(10)5-13-6-9(4-12-13)15(18)19/h1-4,6H,5H2.
What are the key properties of 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole?
1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole has a molecular weight of 282.64 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole is sourced from PubChem (CID 43169178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).