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

C13H15ClFN3 — CID 112668861

IUPAC4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
SMILESCCc1nn(C)cc1CNc1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFN3/c1-3-12-9(8-18(2)17-12)7-16-13-5-4-10(14)6-11(13)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyOPDRRKAPAWGCND-UHFFFAOYSA-N
MW267.74 g/mol
LogP3.39
Rot. Bonds4

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

4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline (PubChem CID 112668861) has the molecular formula C13H15ClFN3 and a molecular weight of 267.74 g/mol. Its IUPAC name is 4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
PubChem CID112668861
Molecular FormulaC13H15ClFN3
Molecular Weight267.74 g/mol
Exact Mass267.09
IUPAC Name4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
SMILESCCc1nn(C)cc1CNc1ccc(Cl)cc1F
InChIInChI=1S/C13H15ClFN3/c1-3-12-9(8-18(2)17-12)7-16-13-5-4-10(14)6-11(13)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyOPDRRKAPAWGCND-UHFFFAOYSA-N
XLogP3.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-fluorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909085
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 115991752
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide
CID 115990498
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
3-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-fluoroaniline
CID 103894043
4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 107788039
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 112668229
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 115989727
1-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 112668204
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 112549346

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline?
The IUPAC name of 4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline (CID 112668861) is 4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline is CCc1nn(C)cc1CNc1ccc(Cl)cc1F.
What is the InChIKey of 4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline?
The InChIKey is OPDRRKAPAWGCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3/c1-3-12-9(8-18(2)17-12)7-16-13-5-4-10(14)6-11(13)15/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of 4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline?
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline has a molecular weight of 267.74 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 112668861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).