N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine

C15H20FN3 — CID 66007460

IUPACN-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cn(C)nc2C)cc1F
InChIInChI=1S/C15H20FN3/c1-4-7-17-9-13-6-5-12(8-15(13)16)14-10-19(3)18-11(14)2/h5-6,8,10,17H,4,7,9H2,1-3H3
InChIKeyILXUUBOHXMZRRI-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.03
Rot. Bonds5

About N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine

N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine (PubChem CID 66007460) has the molecular formula C15H20FN3 and a molecular weight of 261.34 g/mol. Its IUPAC name is N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine
PubChem CID66007460
Molecular FormulaC15H20FN3
Molecular Weight261.34 g/mol
Exact Mass261.16
IUPAC NameN-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cn(C)nc2C)cc1F
InChIInChI=1S/C15H20FN3/c1-4-7-17-9-13-6-5-12(8-15(13)16)14-10-19(3)18-11(14)2/h5-6,8,10,17H,4,7,9H2,1-3H3
InChIKeyILXUUBOHXMZRRI-UHFFFAOYSA-N
XLogP3.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.03
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine (CID 66007460) is N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2cn(C)nc2C)cc1F.
What is the InChIKey of N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine?
The InChIKey is ILXUUBOHXMZRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3/c1-4-7-17-9-13-6-5-12(8-15(13)16)14-10-19(3)18-11(14)2/h5-6,8,10,17H,4,7,9H2,1-3H3.
What are the key properties of N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine?
N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine has a molecular weight of 261.34 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 66007460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).