2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine

C16H22FN3 — CID 79438534

IUPAC2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cnn(C)c1)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3/c1-3-8-18-11-15(9-13-10-19-20(2)12-13)14-4-6-16(17)7-5-14/h4-7,10,12,15,18H,3,8-9,11H2,1-2H3
InChIKeyPRUPJUKFNANRNQ-UHFFFAOYSA-N
MW275.37 g/mol
LogP2.89
Rot. Bonds7

About 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine

2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine (PubChem CID 79438534) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
PubChem CID79438534
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC Name2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine
SMILESCCCNCC(Cc1cnn(C)c1)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3/c1-3-8-18-11-15(9-13-10-19-20(2)12-13)14-4-6-16(17)7-5-14/h4-7,10,12,15,18H,3,8-9,11H2,1-2H3
InChIKeyPRUPJUKFNANRNQ-UHFFFAOYSA-N
XLogP2.89
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-3-(1-methyltriazol-4-yl)-N-propylpropan-1-amine
CID 107053400
1-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 62128223
2-methyl-N-[2-(4-methylphenyl)-3-(1-methylpyrazol-4-yl)propyl]propan-1-amine
CID 79430703
3-(2-chlorophenyl)-2-(4-fluorophenyl)-N-propylpropan-1-amine
CID 79432134
N-[1-(4-fluoro-3-methylphenyl)-2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 62126627
N-[1-(5-fluoro-3-pyridinyl)-2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 105113863
2-benzyl-4-(1-methylpyrazol-4-yl)-N-propylbutan-1-amine
CID 103014292
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
2-(4-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 79436107
2-(4-fluorophenyl)-6-methyl-N-propylheptan-1-amine
CID 83169177
4-[3-chloro-2-(4-fluorophenyl)propyl]-1-ethylpyrazole
CID 79437493
1-(4-fluorophenyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 43225777

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The IUPAC name of 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine (CID 79438534) is 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The canonical SMILES for 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine is CCCNCC(Cc1cnn(C)c1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
The InChIKey is PRUPJUKFNANRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-3-8-18-11-15(9-13-10-19-20(2)12-13)14-4-6-16(17)7-5-14/h4-7,10,12,15,18H,3,8-9,11H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine?
2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine has a molecular weight of 275.37 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 79438534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).