2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline

C11H8Cl3F2N3O — CID 15672098

IUPAC2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline
SMILESCn1nc(-c2cc(N)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C11H8Cl3F2N3O/c1-19-10(20-11(15)16)8(14)9(18-19)4-2-7(17)6(13)3-5(4)12/h2-3,11H,17H2,1H3
InChIKeyPNUOURRMXKEAFX-UHFFFAOYSA-N
MW342.56 g/mol
LogP4.23
Rot. Bonds3

About 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline

2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline (PubChem CID 15672098) has the molecular formula C11H8Cl3F2N3O and a molecular weight of 342.56 g/mol. Its IUPAC name is 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline.

Molecular Properties

Compound Name2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline
PubChem CID15672098
Molecular FormulaC11H8Cl3F2N3O
Molecular Weight342.56 g/mol
Exact Mass340.97
IUPAC Name2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline
SMILESCn1nc(-c2cc(N)c(Cl)cc2Cl)c(Cl)c1OC(F)F
InChIInChI=1S/C11H8Cl3F2N3O/c1-19-10(20-11(15)16)8(14)9(18-19)4-2-7(17)6(13)3-5(4)12/h2-3,11H,17H2,1H3
InChIKeyPNUOURRMXKEAFX-UHFFFAOYSA-N
XLogP4.23
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline?
The IUPAC name of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline (CID 15672098) is 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline.
What is the SMILES notation for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline?
The canonical SMILES for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline is Cn1nc(-c2cc(N)c(Cl)cc2Cl)c(Cl)c1OC(F)F.
What is the InChIKey of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline?
The InChIKey is PNUOURRMXKEAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3F2N3O/c1-19-10(20-11(15)16)8(14)9(18-19)4-2-7(17)6(13)3-5(4)12/h2-3,11H,17H2,1H3.
What are the key properties of 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline?
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline has a molecular weight of 342.56 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]aniline is sourced from PubChem (CID 15672098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).