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

C17H21F2N3 — CID 171394110

IUPAC3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline
SMILESNc1cc(-c2cnn(CC3CCCCC3)c2)cc(C(F)F)c1
InChIInChI=1S/C17H21F2N3/c18-17(19)14-6-13(7-16(20)8-14)15-9-21-22(11-15)10-12-4-2-1-3-5-12/h6-9,11-12,17H,1-5,10,20H2
InChIKeyVTKIQQYIUKQZDZ-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.65
Rot. Bonds4

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

3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline (PubChem CID 171394110) has the molecular formula C17H21F2N3 and a molecular weight of 305.37 g/mol. Its IUPAC name is 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline.

Molecular Properties

Compound Name3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline
PubChem CID171394110
Molecular FormulaC17H21F2N3
Molecular Weight305.37 g/mol
Exact Mass305.17
IUPAC Name3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline
SMILESNc1cc(-c2cnn(CC3CCCCC3)c2)cc(C(F)F)c1
InChIInChI=1S/C17H21F2N3/c18-17(19)14-6-13(7-16(20)8-14)15-9-21-22(11-15)10-12-4-2-1-3-5-12/h6-9,11-12,17H,1-5,10,20H2
InChIKeyVTKIQQYIUKQZDZ-UHFFFAOYSA-N
XLogP4.65
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.65
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 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline?
The IUPAC name of 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline (CID 171394110) is 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline.
What is the SMILES notation for 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline?
The canonical SMILES for 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline is Nc1cc(-c2cnn(CC3CCCCC3)c2)cc(C(F)F)c1.
What is the InChIKey of 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline?
The InChIKey is VTKIQQYIUKQZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3/c18-17(19)14-6-13(7-16(20)8-14)15-9-21-22(11-15)10-12-4-2-1-3-5-12/h6-9,11-12,17H,1-5,10,20H2.
What are the key properties of 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline?
3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline has a molecular weight of 305.37 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclohexylmethyl)pyrazol-4-yl]-5-(difluoromethyl)aniline is sourced from PubChem (CID 171394110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).