N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine

C16H22FN3 — CID 66441251

IUPACN-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(F)cc2)c1C(C)C
InChIInChI=1S/C16H22FN3/c1-4-9-18-10-13-11-19-20(16(13)12(2)3)15-7-5-14(17)6-8-15/h5-8,11-12,18H,4,9-10H2,1-3H3
InChIKeyFTSRFCKODMNXDJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.63
Rot. Bonds6

About N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66441251) has the molecular formula C16H22FN3 and a molecular weight of 275.37 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID66441251
Molecular FormulaC16H22FN3
Molecular Weight275.37 g/mol
Exact Mass275.18
IUPAC NameN-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(F)cc2)c1C(C)C
InChIInChI=1S/C16H22FN3/c1-4-9-18-10-13-11-19-20(16(13)12(2)3)15-7-5-14(17)6-8-15/h5-8,11-12,18H,4,9-10H2,1-3H3
InChIKeyFTSRFCKODMNXDJ-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.63
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-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine (CID 66441251) is N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(F)cc2)c1C(C)C.
What is the InChIKey of N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is FTSRFCKODMNXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3/c1-4-9-18-10-13-11-19-20(16(13)12(2)3)15-7-5-14(17)6-8-15/h5-8,11-12,18H,4,9-10H2,1-3H3.
What are the key properties of N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 275.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66441251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).