N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline

C12H11F4N3 — CID 107643733

IUPACN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
SMILESCc1n[nH]c(C)c1CNc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H11F4N3/c1-5-7(6(2)19-18-5)4-17-12-10(15)8(13)3-9(14)11(12)16/h3,17H,4H2,1-2H3,(H,18,19)
InChIKeyYZEIMERMNXRRSW-UHFFFAOYSA-N
MW273.23 g/mol
LogP3.20
Rot. Bonds3

About N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline

N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline (PubChem CID 107643733) has the molecular formula C12H11F4N3 and a molecular weight of 273.23 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
PubChem CID107643733
Molecular FormulaC12H11F4N3
Molecular Weight273.23 g/mol
Exact Mass273.09
IUPAC NameN-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline
SMILESCc1n[nH]c(C)c1CNc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H11F4N3/c1-5-7(6(2)19-18-5)4-17-12-10(15)8(13)3-9(14)11(12)16/h3,17H,4H2,1-2H3,(H,18,19)
InChIKeyYZEIMERMNXRRSW-UHFFFAOYSA-N
XLogP3.20
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline 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 N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The IUPAC name of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline (CID 107643733) is N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline.
What is the SMILES notation for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The canonical SMILES for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline is Cc1n[nH]c(C)c1CNc1c(F)c(F)cc(F)c1F.
What is the InChIKey of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline?
The InChIKey is YZEIMERMNXRRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N3/c1-5-7(6(2)19-18-5)4-17-12-10(15)8(13)3-9(14)11(12)16/h3,17H,4H2,1-2H3,(H,18,19).
What are the key properties of N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline?
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline has a molecular weight of 273.23 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,3,5,6-tetrafluoroaniline is sourced from PubChem (CID 107643733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).