1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine

C16H21F2N3 — CID 62731555

IUPAC1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1c(C)nn(Cc2cc(F)ccc2F)c1C
InChIInChI=1S/C16H21F2N3/c1-5-19-10(2)16-11(3)20-21(12(16)4)9-13-8-14(17)6-7-15(13)18/h6-8,10,19H,5,9H2,1-4H3
InChIKeyOCJKKCUHQUGTQJ-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.50
Rot. Bonds5

About 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine

1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine (PubChem CID 62731555) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
PubChem CID62731555
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC Name1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
SMILESCCNC(C)c1c(C)nn(Cc2cc(F)ccc2F)c1C
InChIInChI=1S/C16H21F2N3/c1-5-19-10(2)16-11(3)20-21(12(16)4)9-13-8-14(17)6-7-15(13)18/h6-8,10,19H,5,9H2,1-4H3
InChIKeyOCJKKCUHQUGTQJ-UHFFFAOYSA-N
XLogP3.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62732271
N-[(2,5-difluorophenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 63379067
4-bromo-1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazole
CID 62128749
1-[(5-chloro-2-fluorophenyl)methyl]-4-(1-chloropropyl)-3,5-dimethylpyrazole
CID 103049913
1-[1-[(4-fluoro-2-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]propan-1-ol
CID 114349039
1-(1-butyl-3,5-dimethylpyrazol-4-yl)-N-ethylethanamine
CID 62731001
N-ethyl-1-[1-[(1-ethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62730637
1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 114933991
1-[1-(2-ethoxyethyl)-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 62730461
(1S)-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81353172
1-[(5-chloro-2-fluorophenyl)methyl]-4-iodo-3,5-dimethylpyrazole
CID 103051638
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 103864159

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine (CID 62731555) is 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine is CCNC(C)c1c(C)nn(Cc2cc(F)ccc2F)c1C.
What is the InChIKey of 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
The InChIKey is OCJKKCUHQUGTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c1-5-19-10(2)16-11(3)20-21(12(16)4)9-13-8-14(17)6-7-15(13)18/h6-8,10,19H,5,9H2,1-4H3.
What are the key properties of 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine?
1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine has a molecular weight of 293.36 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine is sourced from PubChem (CID 62731555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).