4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole

C10H6ClFN4O4 — CID 115981184

IUPAC4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1cc(F)cc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C10H6ClFN4O4/c11-9-5-14(13-10(9)16(19)20)4-6-1-7(12)3-8(2-6)15(17)18/h1-3,5H,4H2
InChIKeyNSWUEHOZYRWJAK-UHFFFAOYSA-N
MW300.63 g/mol
LogP2.54
Rot. Bonds4

About 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole

4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole (PubChem CID 115981184) has the molecular formula C10H6ClFN4O4 and a molecular weight of 300.63 g/mol. Its IUPAC name is 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
PubChem CID115981184
Molecular FormulaC10H6ClFN4O4
Molecular Weight300.63 g/mol
Exact Mass300.01
IUPAC Name4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1cc(F)cc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1
InChIInChI=1S/C10H6ClFN4O4/c11-9-5-14(13-10(9)16(19)20)4-6-1-7(12)3-8(2-6)15(17)18/h1-3,5H,4H2
InChIKeyNSWUEHOZYRWJAK-UHFFFAOYSA-N
XLogP2.54
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.63
LogP ≤ 52.54
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

4-bromo-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981183
4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
CID 82930503
4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
CID 107885716
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carbaldehyde
CID 112649215
1-[(3-fluoro-5-nitrophenyl)methyl]pyrazole-4-carboxylic acid
CID 112647609
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
1-[(3,5-difluorophenyl)methyl]-3-nitropyrazole-4-sulfonamide
CID 105411660
1-[1-[(3-fluoro-5-nitrophenyl)methyl]pyrazol-4-yl]ethanamine
CID 112649227
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
3-[1-[(3-fluoro-5-nitrophenyl)methyl]triazol-4-yl]propanoic acid
CID 107461029

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole?
The IUPAC name of 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole (CID 115981184) is 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole is O=[N+]([O-])c1cc(F)cc(Cn2cc(Cl)c([N+](=O)[O-])n2)c1.
What is the InChIKey of 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole?
The InChIKey is NSWUEHOZYRWJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClFN4O4/c11-9-5-14(13-10(9)16(19)20)4-6-1-7(12)3-8(2-6)15(17)18/h1-3,5H,4H2.
What are the key properties of 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole?
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole has a molecular weight of 300.63 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole is sourced from PubChem (CID 115981184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).