1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole

C10H5ClF3N3O2 — CID 104839174

IUPAC1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1c(Cl)cccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H5ClF3N3O2/c11-6-2-1-3-7(9(6)17(18)19)16-5-4-8(15-16)10(12,13)14/h1-5H
InChIKeyGXSWLKFORQMQCU-UHFFFAOYSA-N
MW291.62 g/mol
LogP3.45
Rot. Bonds2

About 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole

1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 104839174) has the molecular formula C10H5ClF3N3O2 and a molecular weight of 291.62 g/mol. Its IUPAC name is 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole
PubChem CID104839174
Molecular FormulaC10H5ClF3N3O2
Molecular Weight291.62 g/mol
Exact Mass291.00
IUPAC Name1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole
SMILESO=[N+]([O-])c1c(Cl)cccc1-n1ccc(C(F)(F)F)n1
InChIInChI=1S/C10H5ClF3N3O2/c11-6-2-1-3-7(9(6)17(18)19)16-5-4-8(15-16)10(12,13)14/h1-5H
InChIKeyGXSWLKFORQMQCU-UHFFFAOYSA-N
XLogP3.45
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 53.45
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-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 154211349
1-(3-chloro-2-nitrophenyl)-4-nitropyrazole-3-carboxylic acid
CID 107346991
1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 114271952
1-(3-chloro-2-nitrophenyl)-2-methyl-2,3-dihydroindole
CID 104838682
[2-fluoro-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 79517436
1-(4-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 54050324
[2-bromo-6-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 114879817
1-chloro-2-nitro-3-(2,2,2-trifluoroethoxy)benzene
CID 104835265
4-(3-chloro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 104838904
2,5-dichloro-4-[3-(trifluoromethyl)pyrazol-1-yl]pyrimidine
CID 79633439
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole
CID 49429539

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole (CID 104839174) is 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole is O=[N+]([O-])c1c(Cl)cccc1-n1ccc(C(F)(F)F)n1.
What is the InChIKey of 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is GXSWLKFORQMQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3O2/c11-6-2-1-3-7(9(6)17(18)19)16-5-4-8(15-16)10(12,13)14/h1-5H.
What are the key properties of 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole?
1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 291.62 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 104839174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).