N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

C16H22FN3O — CID 82991380

IUPACN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
SMILESCOc1cc(C(C)NCCCc2cn[nH]c2C)ccc1F
InChIInChI=1S/C16H22FN3O/c1-11(13-6-7-15(17)16(9-13)21-3)18-8-4-5-14-10-19-20-12(14)2/h6-7,9-11,18H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyKQXRZGXUKFWTOA-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.15
Rot. Bonds7

About N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine

N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine (PubChem CID 82991380) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
PubChem CID82991380
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
SMILESCOc1cc(C(C)NCCCc2cn[nH]c2C)ccc1F
InChIInChI=1S/C16H22FN3O/c1-11(13-6-7-15(17)16(9-13)21-3)18-8-4-5-14-10-19-20-12(14)2/h6-7,9-11,18H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyKQXRZGXUKFWTOA-UHFFFAOYSA-N
XLogP3.15
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62039810
3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
CID 115894721
3-(5-methyl-1H-pyrazol-4-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62037912
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
CID 82994195
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
N-[1-(2,6-difluorophenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 62040022
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103881310
1-(4-methylphenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-1-amine
CID 62040667
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115879339
1-(2,4-dichlorophenyl)-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propan-1-amine
CID 62040459
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115879210

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine (CID 82991380) is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine is COc1cc(C(C)NCCCc2cn[nH]c2C)ccc1F.
What is the InChIKey of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
The InChIKey is KQXRZGXUKFWTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-11(13-6-7-15(17)16(9-13)21-3)18-8-4-5-14-10-19-20-12(14)2/h6-7,9-11,18H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine?
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine has a molecular weight of 291.37 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 82991380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).