4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

C13H12F3N3 — CID 19616883

IUPAC4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C13H12F3N3/c14-13(15,16)12-7-11(8-1-2-8)19(18-12)10-5-3-9(17)4-6-10/h3-8H,1-2,17H2
InChIKeyVMHCNGQCZDPGFN-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.35
Rot. Bonds2

About 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 19616883) has the molecular formula C13H12F3N3 and a molecular weight of 267.25 g/mol. Its IUPAC name is 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID19616883
Molecular FormulaC13H12F3N3
Molecular Weight267.25 g/mol
Exact Mass267.10
IUPAC Name4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1
InChIInChI=1S/C13H12F3N3/c14-13(15,16)12-7-11(8-1-2-8)19(18-12)10-5-3-9(17)4-6-10/h3-8H,1-2,17H2
InChIKeyVMHCNGQCZDPGFN-UHFFFAOYSA-N
XLogP3.35
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.35
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'}

Analyze 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 19616883) is 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1.
What is the InChIKey of 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is VMHCNGQCZDPGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3/c14-13(15,16)12-7-11(8-1-2-8)19(18-12)10-5-3-9(17)4-6-10/h3-8H,1-2,17H2.
What are the key properties of 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 267.25 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 19616883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).