3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

C13H14Cl2FN3 — CID 103579798

IUPAC3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H14Cl2FN3/c1-7-10(8(2)19(3)18-7)6-17-9-4-11(14)13(16)12(15)5-9/h4-5,17H,6H2,1-3H3
InChIKeyMTJKQQHETYJYBW-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.09
Rot. Bonds3

About 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline

3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (PubChem CID 103579798) has the molecular formula C13H14Cl2FN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
PubChem CID103579798
Molecular FormulaC13H14Cl2FN3
Molecular Weight302.18 g/mol
Exact Mass301.05
IUPAC Name3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
SMILESCc1nn(C)c(C)c1CNc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C13H14Cl2FN3/c1-7-10(8(2)19(3)18-7)6-17-9-4-11(14)13(16)12(15)5-9/h4-5,17H,6H2,1-3H3
InChIKeyMTJKQQHETYJYBW-UHFFFAOYSA-N
XLogP4.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline with MolForge

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

Launch Full Analysis

Related Compounds

2,6-dichloro-4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]phenol
CID 107678888
2-chloro-4,6-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 82889594
2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-4-amine
CID 80525912
2,5-dichloro-4-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 115755792
3,5-dichloro-4-fluoro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 103579745
3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103818410
methyl 2-chloro-5-[(1,3,5-trimethylpyrazol-4-yl)methylamino]benzoate
CID 43672647
3-bromo-5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 65491585
5-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-2-amine
CID 79556372
2,5-dichloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyrimidin-4-amine
CID 79633437
3-chloro-5-(trifluoromethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78989659
3,5-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 112675968

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline (CID 103579798) is 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is Cc1nn(C)c(C)c1CNc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
The InChIKey is MTJKQQHETYJYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3/c1-7-10(8(2)19(3)18-7)6-17-9-4-11(14)13(16)12(15)5-9/h4-5,17H,6H2,1-3H3.
What are the key properties of 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline?
3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline has a molecular weight of 302.18 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 103579798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).