2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline

C13H14Cl2FN3 — CID 107528314

IUPAC2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline
SMILESCCn1nc(C)c(Cl)c1CNc1cc(F)ccc1Cl
InChIInChI=1S/C13H14Cl2FN3/c1-3-19-12(13(15)8(2)18-19)7-17-11-6-9(16)4-5-10(11)14/h4-6,17H,3,7H2,1-2H3
InChIKeyYMCRKRSGPSDQSD-UHFFFAOYSA-N
MW302.18 g/mol
LogP4.27
Rot. Bonds4

About 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline

2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline (PubChem CID 107528314) has the molecular formula C13H14Cl2FN3 and a molecular weight of 302.18 g/mol. Its IUPAC name is 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline.

Molecular Properties

Compound Name2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline
PubChem CID107528314
Molecular FormulaC13H14Cl2FN3
Molecular Weight302.18 g/mol
Exact Mass301.05
IUPAC Name2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline
SMILESCCn1nc(C)c(Cl)c1CNc1cc(F)ccc1Cl
InChIInChI=1S/C13H14Cl2FN3/c1-3-19-12(13(15)8(2)18-19)7-17-11-6-9(16)4-5-10(11)14/h4-6,17H,3,7H2,1-2H3
InChIKeyYMCRKRSGPSDQSD-UHFFFAOYSA-N
XLogP4.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.18
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107789023
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline
CID 113255916
2-chloro-5-fluoro-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 107527401
2-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-1-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 81270097
1-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpentan-3-amine
CID 106353832
2-chloro-N-[(3,5-difluorophenyl)methyl]-5-fluoroaniline
CID 107526967
4-chloro-5-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-1-ethyl-3-methylpyrazole
CID 66050315
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
CID 81190496
2-chloro-N-[(2,4-dimethylphenyl)methyl]-5-fluoroaniline
CID 107527051
N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-3,3-dimethylbutan-2-amine
CID 104828116
2-chloro-5-fluoro-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 103865833
3-(4-chloro-1-ethyl-3-methylpyrazol-5-yl)-2-(3-fluorophenyl)propan-1-ol
CID 79431173

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline?
The IUPAC name of 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline (CID 107528314) is 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline.
What is the SMILES notation for 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline?
The canonical SMILES for 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline is CCn1nc(C)c(Cl)c1CNc1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline?
The InChIKey is YMCRKRSGPSDQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FN3/c1-3-19-12(13(15)8(2)18-19)7-17-11-6-9(16)4-5-10(11)14/h4-6,17H,3,7H2,1-2H3.
What are the key properties of 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline?
2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline has a molecular weight of 302.18 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-5-fluoroaniline is sourced from PubChem (CID 107528314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).