1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine

C15H19F2N3 — CID 114933991

IUPAC1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1c(C)nn(Cc2c(F)cccc2F)c1C
InChIInChI=1S/C15H19F2N3/c1-9(18-4)15-10(2)19-20(11(15)3)8-12-13(16)6-5-7-14(12)17/h5-7,9,18H,8H2,1-4H3
InChIKeyWBIZRTKRVCHWII-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.11
Rot. Bonds4

About 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine

1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine (PubChem CID 114933991) has the molecular formula C15H19F2N3 and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
PubChem CID114933991
Molecular FormulaC15H19F2N3
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC Name1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
SMILESCNC(C)c1c(C)nn(Cc2c(F)cccc2F)c1C
InChIInChI=1S/C15H19F2N3/c1-9(18-4)15-10(2)19-20(11(15)3)8-12-13(16)6-5-7-14(12)17/h5-7,9,18H,8H2,1-4H3
InChIKeyWBIZRTKRVCHWII-UHFFFAOYSA-N
XLogP3.11
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylpropan-1-amine
CID 62729737
1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 114930879
N-[[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]ethanamine
CID 114930880
1-[3,5-dimethyl-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazol-4-yl]-N-methylethanamine
CID 64771590
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 22203838
1-[1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-ethylethanamine
CID 62731555
1-[2-(4,5-dimethylimidazol-1-yl)-6-fluorophenyl]-N-methylethanamine
CID 62351694
N-ethyl-1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 62732271
N-[[1-[(2-chloro-3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 115983311
1-[1-(cyclopropylmethyl)-3,5-dimethylpyrazol-4-yl]-N-methylethanamine
CID 62731910
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
(1S)-N-[1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1-(3-fluorophenyl)ethanamine
CID 81353172

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
The IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine (CID 114933991) is 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine is CNC(C)c1c(C)nn(Cc2c(F)cccc2F)c1C.
What is the InChIKey of 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
The InChIKey is WBIZRTKRVCHWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3/c1-9(18-4)15-10(2)19-20(11(15)3)8-12-13(16)6-5-7-14(12)17/h5-7,9,18H,8H2,1-4H3.
What are the key properties of 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine?
1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine has a molecular weight of 279.33 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-difluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylethanamine is sourced from PubChem (CID 114933991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).