1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole

C10H4ClF3N4O4 — CID 49429539

IUPAC1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(-c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H4ClF3N4O4/c11-6-4-7(16-2-1-9(15-16)18(21)22)8(17(19)20)3-5(6)10(12,13)14/h1-4H
InChIKeyWUJWHRNDSGGNHT-UHFFFAOYSA-N
MW336.61 g/mol
LogP3.36
Rot. Bonds3

About 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole

1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole (PubChem CID 49429539) has the molecular formula C10H4ClF3N4O4 and a molecular weight of 336.61 g/mol. Its IUPAC name is 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole.

Molecular Properties

Compound Name1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole
PubChem CID49429539
Molecular FormulaC10H4ClF3N4O4
Molecular Weight336.61 g/mol
Exact Mass335.99
IUPAC Name1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole
SMILESO=[N+]([O-])c1ccn(-c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])n1
InChIInChI=1S/C10H4ClF3N4O4/c11-6-4-7(16-2-1-9(15-16)18(21)22)8(17(19)20)3-5(6)10(12,13)14/h1-4H
InChIKeyWUJWHRNDSGGNHT-UHFFFAOYSA-N
XLogP3.36
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole?
The IUPAC name of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole (CID 49429539) is 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole.
What is the SMILES notation for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole?
The canonical SMILES for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole is O=[N+]([O-])c1ccn(-c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole?
The InChIKey is WUJWHRNDSGGNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3N4O4/c11-6-4-7(16-2-1-9(15-16)18(21)22)8(17(19)20)3-5(6)10(12,13)14/h1-4H.
What are the key properties of 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole?
1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole has a molecular weight of 336.61 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-3-nitropyrazole is sourced from PubChem (CID 49429539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).