4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline

C16H12ClF2N3 — CID 70336206

IUPAC4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClF2N3/c17-11-3-1-10(2-4-11)15-9-14(16(18)19)21-22(15)13-7-5-12(20)6-8-13/h1-9,16H,20H2
InChIKeyYQKIAVFHQWEVDT-UHFFFAOYSA-N
MW319.74 g/mol
LogP4.71
Rot. Bonds3

About 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline

4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline (PubChem CID 70336206) has the molecular formula C16H12ClF2N3 and a molecular weight of 319.74 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline
PubChem CID70336206
Molecular FormulaC16H12ClF2N3
Molecular Weight319.74 g/mol
Exact Mass319.07
IUPAC Name4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H12ClF2N3/c17-11-3-1-10(2-4-11)15-9-14(16(18)19)21-22(15)13-7-5-12(20)6-8-13/h1-9,16H,20H2
InChIKeyYQKIAVFHQWEVDT-UHFFFAOYSA-N
XLogP4.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline (CID 70336206) is 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline is Nc1ccc(-n2nc(C(F)F)cc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is YQKIAVFHQWEVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF2N3/c17-11-3-1-10(2-4-11)15-9-14(16(18)19)21-22(15)13-7-5-12(20)6-8-13/h1-9,16H,20H2.
What are the key properties of 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline?
4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 319.74 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-3-(difluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 70336206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).