2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline

C13H15F2N3 — CID 175670006

IUPAC2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline
SMILESCC(C)Cn1cc(-c2cc(F)c(N)cc2F)cn1
InChIInChI=1S/C13H15F2N3/c1-8(2)6-18-7-9(5-17-18)10-3-12(15)13(16)4-11(10)14/h3-5,7-8H,6,16H2,1-2H3
InChIKeyXNLNBKHJROPMSZ-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.07
Rot. Bonds3

About 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline

2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline (PubChem CID 175670006) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline
PubChem CID175670006
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline
SMILESCC(C)Cn1cc(-c2cc(F)c(N)cc2F)cn1
InChIInChI=1S/C13H15F2N3/c1-8(2)6-18-7-9(5-17-18)10-3-12(15)13(16)4-11(10)14/h3-5,7-8H,6,16H2,1-2H3
InChIKeyXNLNBKHJROPMSZ-UHFFFAOYSA-N
XLogP3.07
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline?
The IUPAC name of 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline (CID 175670006) is 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline?
The canonical SMILES for 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline is CC(C)Cn1cc(-c2cc(F)c(N)cc2F)cn1.
What is the InChIKey of 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline?
The InChIKey is XNLNBKHJROPMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-8(2)6-18-7-9(5-17-18)10-3-12(15)13(16)4-11(10)14/h3-5,7-8H,6,16H2,1-2H3.
What are the key properties of 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline?
2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline has a molecular weight of 251.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[1-(2-methylpropyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 175670006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).