3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline

C12H12Cl2FN3 — CID 103818410

IUPAC3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
SMILESCc1nn(C)c(Cl)c1CNc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H12Cl2FN3/c1-7-11(12(14)18(2)17-7)6-16-10-4-8(13)3-9(15)5-10/h3-5,16H,6H2,1-2H3
InChIKeyUCLSZXUNXCVSJH-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.79
Rot. Bonds3

About 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline

3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline (PubChem CID 103818410) has the molecular formula C12H12Cl2FN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
PubChem CID103818410
Molecular FormulaC12H12Cl2FN3
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline
SMILESCc1nn(C)c(Cl)c1CNc1cc(F)cc(Cl)c1
InChIInChI=1S/C12H12Cl2FN3/c1-7-11(12(14)18(2)17-7)6-16-10-4-8(13)3-9(15)5-10/h3-5,16H,6H2,1-2H3
InChIKeyUCLSZXUNXCVSJH-UHFFFAOYSA-N
XLogP3.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-fluoroaniline
CID 115584977
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethoxyaniline
CID 115585039
3,5-dichloro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 115909528
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 115585074
3-chloro-5-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 107364765
3,5-dichloro-4-fluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]aniline
CID 103579798
3-bromo-4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]aniline
CID 113359155
N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 115743352
4-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-3-methoxyaniline
CID 107268146
3-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]benzonitrile
CID 115884776
3-chloro-N-[(2,6-difluorophenyl)methyl]-5-fluoroaniline
CID 107363892
3-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103894043

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline?
The IUPAC name of 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline (CID 103818410) is 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline is Cc1nn(C)c(Cl)c1CNc1cc(F)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline?
The InChIKey is UCLSZXUNXCVSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2FN3/c1-7-11(12(14)18(2)17-7)6-16-10-4-8(13)3-9(15)5-10/h3-5,16H,6H2,1-2H3.
What are the key properties of 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline?
3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline has a molecular weight of 288.15 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 103818410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).