4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole

C16H13Cl2F3N2O3 — CID 11407189

IUPAC4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCOCC#CCOc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O3/c1-23-15(26-16(20)21)13(18)14(22-23)9-7-12(10(17)8-11(9)19)25-6-4-3-5-24-2/h7-8,16H,5-6H2,1-2H3
InChIKeyRBVDTQJWHMHJEL-UHFFFAOYSA-N
MW409.19 g/mol
LogP4.16
Rot. Bonds6

About 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole

4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 11407189) has the molecular formula C16H13Cl2F3N2O3 and a molecular weight of 409.19 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID11407189
Molecular FormulaC16H13Cl2F3N2O3
Molecular Weight409.19 g/mol
Exact Mass408.03
IUPAC Name4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCOCC#CCOc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H13Cl2F3N2O3/c1-23-15(26-16(20)21)13(18)14(22-23)9-7-12(10(17)8-11(9)19)25-6-4-3-5-24-2/h7-8,16H,5-6H2,1-2H3
InChIKeyRBVDTQJWHMHJEL-UHFFFAOYSA-N
XLogP4.16
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.19
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole 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 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole (CID 11407189) is 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole is COCC#CCOc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is RBVDTQJWHMHJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O3/c1-23-15(26-16(20)21)13(18)14(22-23)9-7-12(10(17)8-11(9)19)25-6-4-3-5-24-2/h7-8,16H,5-6H2,1-2H3.
What are the key properties of 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole?
4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 409.19 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 11407189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).