5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole

C11H7Cl2F2N3O2 — CID 66015100

IUPAC5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1c(C(F)F)nn(Cc2cccc(Cl)c2)c1Cl
InChIInChI=1S/C11H7Cl2F2N3O2/c12-7-3-1-2-6(4-7)5-17-10(13)9(18(19)20)8(16-17)11(14)15/h1-4,11H,5H2
InChIKeyGDZDXSPNGHMGNW-UHFFFAOYSA-N
MW322.10 g/mol
LogP4.08
Rot. Bonds4

About 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole

5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole (PubChem CID 66015100) has the molecular formula C11H7Cl2F2N3O2 and a molecular weight of 322.10 g/mol. Its IUPAC name is 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole.

Molecular Properties

Compound Name5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole
PubChem CID66015100
Molecular FormulaC11H7Cl2F2N3O2
Molecular Weight322.10 g/mol
Exact Mass320.99
IUPAC Name5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole
SMILESO=[N+]([O-])c1c(C(F)F)nn(Cc2cccc(Cl)c2)c1Cl
InChIInChI=1S/C11H7Cl2F2N3O2/c12-7-3-1-2-6(4-7)5-17-10(13)9(18(19)20)8(16-17)11(14)15/h1-4,11H,5H2
InChIKeyGDZDXSPNGHMGNW-UHFFFAOYSA-N
XLogP4.08
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 54.08
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'}

Analyze 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole?
The IUPAC name of 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole (CID 66015100) is 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole.
What is the SMILES notation for 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole?
The canonical SMILES for 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole is O=[N+]([O-])c1c(C(F)F)nn(Cc2cccc(Cl)c2)c1Cl.
What is the InChIKey of 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole?
The InChIKey is GDZDXSPNGHMGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F2N3O2/c12-7-3-1-2-6(4-7)5-17-10(13)9(18(19)20)8(16-17)11(14)15/h1-4,11H,5H2.
What are the key properties of 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole?
5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole has a molecular weight of 322.10 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3-chlorophenyl)methyl]-3-(difluoromethyl)-4-nitropyrazole is sourced from PubChem (CID 66015100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).