N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline

C13H15F2N3 — CID 112668970

IUPACN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
SMILESCCc1nn(C)cc1CNc1cccc(F)c1F
InChIInChI=1S/C13H15F2N3/c1-3-11-9(8-18(2)17-11)7-16-12-6-4-5-10(14)13(12)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyRRCRLCXVEBTSKV-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.87
Rot. Bonds4

About N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline

N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline (PubChem CID 112668970) has the molecular formula C13H15F2N3 and a molecular weight of 251.28 g/mol. Its IUPAC name is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline.

Molecular Properties

Compound NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
PubChem CID112668970
Molecular FormulaC13H15F2N3
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC NameN-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
SMILESCCc1nn(C)cc1CNc1cccc(F)c1F
InChIInChI=1S/C13H15F2N3/c1-3-11-9(8-18(2)17-11)7-16-12-6-4-5-10(14)13(12)15/h4-6,8,16H,3,7H2,1-2H3
InChIKeyRRCRLCXVEBTSKV-UHFFFAOYSA-N
XLogP2.87
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-fluorobenzenecarbothioamide
CID 115990211
3-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-methylbenzene-1,3-diamine
CID 112668224
4-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-fluoroaniline
CID 112668861
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 112668229
2-bromo-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzonitrile
CID 107533962
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-fluoro-2-methylaniline
CID 103271245
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 115991752
1-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 112668204
4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-3-fluorobenzenesulfonamide
CID 115990498
3-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]quinolin-8-amine
CID 116783312
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-4-methylsulfanylaniline
CID 112549346

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline?
The IUPAC name of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline (CID 112668970) is N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline.
What is the SMILES notation for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline?
The canonical SMILES for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline is CCc1nn(C)cc1CNc1cccc(F)c1F.
What is the InChIKey of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline?
The InChIKey is RRCRLCXVEBTSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3/c1-3-11-9(8-18(2)17-11)7-16-12-6-4-5-10(14)13(12)15/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline?
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline has a molecular weight of 251.28 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline is sourced from PubChem (CID 112668970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).