4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole

C10H6ClF2N3O2 — CID 82930503

IUPAC4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C10H6ClF2N3O2/c11-7-5-15(14-10(7)16(17)18)4-6-1-2-8(12)9(13)3-6/h1-3,5H,4H2
InChIKeyKCFJHXJRQQIJEL-UHFFFAOYSA-N
MW273.63 g/mol
LogP2.77
Rot. Bonds3

About 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole

4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole (PubChem CID 82930503) has the molecular formula C10H6ClF2N3O2 and a molecular weight of 273.63 g/mol. Its IUPAC name is 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole.

Molecular Properties

Compound Name4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
PubChem CID82930503
Molecular FormulaC10H6ClF2N3O2
Molecular Weight273.63 g/mol
Exact Mass273.01
IUPAC Name4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1nn(Cc2ccc(F)c(F)c2)cc1Cl
InChIInChI=1S/C10H6ClF2N3O2/c11-7-5-15(14-10(7)16(17)18)4-6-1-2-8(12)9(13)3-6/h1-3,5H,4H2
InChIKeyKCFJHXJRQQIJEL-UHFFFAOYSA-N
XLogP2.77
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.63
LogP ≤ 52.77
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

4-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-3-nitropyrazole
CID 107885716
4-chloro-1-[(4-methylphenyl)methyl]-3-nitropyrazole
CID 17024843
4-chloro-1-[(3-methylphenyl)methyl]-3-nitropyrazole
CID 2991992
4-chloro-1-[(3-fluoro-5-nitrophenyl)methyl]-3-nitropyrazole
CID 115981184
4-chloro-1-[(2-fluorophenyl)methyl]-3-nitropyrazole
CID 7017487
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoic acid
CID 840117
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzoate
CID 6949091
3-[(4-chloro-3-nitropyrazol-1-yl)methyl]benzohydrazide
CID 7022236
1-[(3-bromo-4-fluorophenyl)methyl]-3-nitropyrazole-4-sulfonyl chloride
CID 115371433
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19584119
3-chloro-6-[(4-chloro-3-nitropyrazol-1-yl)methyl]pyridazine
CID 104513974
6-chloro-2-[(4-chlorophenyl)methyl]-5-nitroindazole
CID 59148050

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole?
The IUPAC name of 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole (CID 82930503) is 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole.
What is the SMILES notation for 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole?
The canonical SMILES for 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole is O=[N+]([O-])c1nn(Cc2ccc(F)c(F)c2)cc1Cl.
What is the InChIKey of 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole?
The InChIKey is KCFJHXJRQQIJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N3O2/c11-7-5-15(14-10(7)16(17)18)4-6-1-2-8(12)9(13)3-6/h1-3,5H,4H2.
What are the key properties of 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole?
4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole has a molecular weight of 273.63 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3,4-difluorophenyl)methyl]-3-nitropyrazole is sourced from PubChem (CID 82930503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).