(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

C20H22FN3O — CID 95299596

IUPAC(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCOc1ccc([C@H](Cc2ccc(F)cc2)NCc2cn[nH]c2C)cc1
InChIInChI=1S/C20H22FN3O/c1-14-17(13-23-24-14)12-22-20(11-15-3-7-18(21)8-4-15)16-5-9-19(25-2)10-6-16/h3-10,13,20,22H,11-12H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyGEERWDUKRMEFQQ-FQEVSTJZSA-N
MW339.41 g/mol
LogP3.94
Rot. Bonds7

About (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 95299596) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID95299596
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCOc1ccc([C@H](Cc2ccc(F)cc2)NCc2cn[nH]c2C)cc1
InChIInChI=1S/C20H22FN3O/c1-14-17(13-23-24-14)12-22-20(11-15-3-7-18(21)8-4-15)16-5-9-19(25-2)10-6-16/h3-10,13,20,22H,11-12H2,1-2H3,(H,23,24)/t20-/m0/s1
InChIKeyGEERWDUKRMEFQQ-FQEVSTJZSA-N
XLogP3.94
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 61067726
2-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 132891753
N-[(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94818625
N-[1-(4-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62039810
N-[1,2-bis(4-methoxyphenyl)ethyl]-4-fluorobenzenesulfonamide
CID 56728673
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-(4-propylphenyl)ethanamine
CID 54896321
(2S)-2-amino-N-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]propanamide
CID 119306372
1-(4-methylphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 54893050
(1R)-1-(3-fluorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
CID 81369930
3-amino-N-[2-(4-fluorophenyl)-1-(4-methoxyphenyl)ethyl]propanamide
CID 119306374
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 31429535
(2R)-1-(2,4-difluorophenoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]propan-2-amine
CID 95582635

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 95299596) is (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is COc1ccc([C@H](Cc2ccc(F)cc2)NCc2cn[nH]c2C)cc1.
What is the InChIKey of (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is GEERWDUKRMEFQQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-14-17(13-23-24-14)12-22-20(11-15-3-7-18(21)8-4-15)16-5-9-19(25-2)10-6-16/h3-10,13,20,22H,11-12H2,1-2H3,(H,23,24)/t20-/m0/s1.
What are the key properties of (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
(1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 339.41 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 95299596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).