2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline

C14H12Cl2F3N3O — CID 15672306

IUPAC2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline
SMILESC=CCNc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H12Cl2F3N3O/c1-3-4-20-10-5-7(9(17)6-8(10)15)12-11(16)13(22(2)21-12)23-14(18)19/h3,5-6,14,20H,1,4H2,2H3
InChIKeyWDKJXEJTOHIZEJ-UHFFFAOYSA-N
MW366.17 g/mol
LogP4.73
Rot. Bonds6

About 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline

2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline (PubChem CID 15672306) has the molecular formula C14H12Cl2F3N3O and a molecular weight of 366.17 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline
PubChem CID15672306
Molecular FormulaC14H12Cl2F3N3O
Molecular Weight366.17 g/mol
Exact Mass365.03
IUPAC Name2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline
SMILESC=CCNc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C14H12Cl2F3N3O/c1-3-4-20-10-5-7(9(17)6-8(10)15)12-11(16)13(22(2)21-12)23-14(18)19/h3,5-6,14,20H,1,4H2,2H3
InChIKeyWDKJXEJTOHIZEJ-UHFFFAOYSA-N
XLogP4.73
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline?
The IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline (CID 15672306) is 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline.
What is the SMILES notation for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline?
The canonical SMILES for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline is C=CCNc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline?
The InChIKey is WDKJXEJTOHIZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2F3N3O/c1-3-4-20-10-5-7(9(17)6-8(10)15)12-11(16)13(22(2)21-12)23-14(18)19/h3,5-6,14,20H,1,4H2,2H3.
What are the key properties of 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline?
2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline has a molecular weight of 366.17 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluoro-N-prop-2-enylaniline is sourced from PubChem (CID 15672306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).