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

C20H22FN3O — CID 25296947

IUPAC(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C20H22FN3O/c1-14(22-12-16-6-4-9-19(10-16)25-3)20-13-23-24(15(20)2)18-8-5-7-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3/t14-/m0/s1
InChIKeyPTTVNFBUYDNYSE-AWEZNQCLSA-N
MW339.41 g/mol
LogP4.18
Rot. Bonds6

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

(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 25296947) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID25296947
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1
InChIInChI=1S/C20H22FN3O/c1-14(22-12-16-6-4-9-19(10-16)25-3)20-13-23-24(15(20)2)18-8-5-7-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3/t14-/m0/s1
InChIKeyPTTVNFBUYDNYSE-AWEZNQCLSA-N
XLogP4.18
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluoro-3-methoxyphenyl)methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45231274
N-[[4-(difluoromethoxy)phenyl]methyl]-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine
CID 45219984
1-[3-[[[(1R)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]amino]methyl]phenyl]ethanone
CID 25481660
(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-[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
N-[(3-cyclopentyloxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 45215958
(1R)-N-[(2,5-dimethoxyphenyl)methyl]-1-(5-methyl-1-phenylpyrazol-4-yl)ethanamine
CID 51902743
N-[[1-(3-methoxyphenyl)-5-methylpyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 82527947
1-(2,3-difluorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 103878320
1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethanamine;hydrochloride
CID 154896679

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine (CID 25296947) is (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CN[C@@H](C)c2cnn(-c3cccc(F)c3)c2C)c1.
What is the InChIKey of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is PTTVNFBUYDNYSE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-14(22-12-16-6-4-9-19(10-16)25-3)20-13-23-24(15(20)2)18-8-5-7-17(21)11-18/h4-11,13-14,22H,12H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine?
(1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 339.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 25296947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).