4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole

C10H5ClF3N3O2 — CID 16761482

IUPAC4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C10H5ClF3N3O2/c11-7-8(15-16-9(7)10(12,13)14)5-2-1-3-6(4-5)17(18)19/h1-4H,(H,15,16)
InChIKeyNZPYUOOFRPFXJV-UHFFFAOYSA-N
MW291.62 g/mol
LogP3.66
Rot. Bonds2

About 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole

4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 16761482) has the molecular formula C10H5ClF3N3O2 and a molecular weight of 291.62 g/mol. Its IUPAC name is 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID16761482
Molecular FormulaC10H5ClF3N3O2
Molecular Weight291.62 g/mol
Exact Mass291.00
IUPAC Name4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESO=[N+]([O-])c1cccc(-c2n[nH]c(C(F)(F)F)c2Cl)c1
InChIInChI=1S/C10H5ClF3N3O2/c11-7-8(15-16-9(7)10(12,13)14)5-2-1-3-6(4-5)17(18)19/h1-4H,(H,15,16)
InChIKeyNZPYUOOFRPFXJV-UHFFFAOYSA-N
XLogP3.66
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.62
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 16761482) is 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole is O=[N+]([O-])c1cccc(-c2n[nH]c(C(F)(F)F)c2Cl)c1.
What is the InChIKey of 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is NZPYUOOFRPFXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N3O2/c11-7-8(15-16-9(7)10(12,13)14)5-2-1-3-6(4-5)17(18)19/h1-4H,(H,15,16).
What are the key properties of 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole?
4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 291.62 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 16761482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).