N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

C20H21F2N3O — CID 45231274

IUPACN-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1cc(CNC(C)c2cnn(-c3cccc(F)c3)c2C)ccc1F
InChIInChI=1S/C20H21F2N3O/c1-13(23-11-15-7-8-19(22)20(9-15)26-3)18-12-24-25(14(18)2)17-6-4-5-16(21)10-17/h4-10,12-13,23H,11H2,1-3H3
InChIKeyHAHCCNXSFJODLR-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.32
Rot. Bonds6

About N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine

N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (PubChem CID 45231274) has the molecular formula C20H21F2N3O and a molecular weight of 357.40 g/mol. Its IUPAC name is N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
PubChem CID45231274
Molecular FormulaC20H21F2N3O
Molecular Weight357.40 g/mol
Exact Mass357.17
IUPAC NameN-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
SMILESCOc1cc(CNC(C)c2cnn(-c3cccc(F)c3)c2C)ccc1F
InChIInChI=1S/C20H21F2N3O/c1-13(23-11-15-7-8-19(22)20(9-15)26-3)18-12-24-25(14(18)2)17-6-4-5-16(21)10-17/h4-10,12-13,23H,11H2,1-3H3
InChIKeyHAHCCNXSFJODLR-UHFFFAOYSA-N
XLogP4.32
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
CID 25296947
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45219984
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 25364114
2-chloro-4-[[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethylamino]methyl]phenol
CID 45200316
1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25481660
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-(pyridin-2-ylmethyl)ethanamine
CID 45215486
(1S)-N-[(2,5-dimethylphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25299151
(1S)-N-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 42241816
N-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethyl-5-methylpyrazol-4-yl)ethanamine
CID 19625214
(1R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 51902743
(1R)-N-[(4-chloro-3-fluorophenyl)methyl]-1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 25480018
(1R)-1-(5-methyl-1-phenylpyrazol-4-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 25384796

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The IUPAC name of N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine (CID 45231274) is N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine.
What is the SMILES notation for N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The canonical SMILES for N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is COc1cc(CNC(C)c2cnn(-c3cccc(F)c3)c2C)ccc1F.
What is the InChIKey of N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
The InChIKey is HAHCCNXSFJODLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O/c1-13(23-11-15-7-8-19(22)20(9-15)26-3)18-12-24-25(14(18)2)17-6-4-5-16(21)10-17/h4-10,12-13,23H,11H2,1-3H3.
What are the key properties of N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine?
N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine has a molecular weight of 357.40 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine is sourced from PubChem (CID 45231274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).