4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole

C16H17Cl2F3N2O3 — CID 15389858

IUPAC4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCCOC(OCC)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H17Cl2F3N2O3/c1-4-24-15(25-5-2)8-6-9(11(19)7-10(8)17)13-12(18)14(23(3)22-13)26-16(20)21/h6-7,15-16H,4-5H2,1-3H3
InChIKeyXBPKUMBEXCRZAM-UHFFFAOYSA-N
MW413.22 g/mol
LogP5.21
Rot. Bonds8

About 4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole

4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole (PubChem CID 15389858) has the molecular formula C16H17Cl2F3N2O3 and a molecular weight of 413.22 g/mol. Its IUPAC name is 4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole.

Molecular Properties

Compound Name4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
PubChem CID15389858
Molecular FormulaC16H17Cl2F3N2O3
Molecular Weight413.22 g/mol
Exact Mass412.06
IUPAC Name4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
SMILESCCOC(OCC)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C16H17Cl2F3N2O3/c1-4-24-15(25-5-2)8-6-9(11(19)7-10(8)17)13-12(18)14(23(3)22-13)26-16(20)21/h6-7,15-16H,4-5H2,1-3H3
InChIKeyXBPKUMBEXCRZAM-UHFFFAOYSA-N
XLogP5.21
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.22
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The IUPAC name of 4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole (CID 15389858) is 4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole.
What is the SMILES notation for 4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The canonical SMILES for 4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole is CCOC(OCC)c1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of 4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
The InChIKey is XBPKUMBEXCRZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3N2O3/c1-4-24-15(25-5-2)8-6-9(11(19)7-10(8)17)13-12(18)14(23(3)22-13)26-16(20)21/h6-7,15-16H,4-5H2,1-3H3.
What are the key properties of 4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole?
4-chloro-3-[4-chloro-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole has a molecular weight of 413.22 g/mol, XLogP of 5.21, 8 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-5-(diethoxymethyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole is sourced from PubChem (CID 15389858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).