3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine

C20H21FN6 — CID 42096253

IUPAC3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCn1cc(CNCCCn2nnc3ccccc32)c(-c2ccccc2F)n1
InChIInChI=1S/C20H21FN6/c1-26-14-15(20(24-26)16-7-2-3-8-17(16)21)13-22-11-6-12-27-19-10-5-4-9-18(19)23-25-27/h2-5,7-10,14,22H,6,11-13H2,1H3
InChIKeyBYIYIBBYPCRCGJ-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.15
Rot. Bonds7

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

3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 42096253) has the molecular formula C20H21FN6 and a molecular weight of 364.43 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID42096253
Molecular FormulaC20H21FN6
Molecular Weight364.43 g/mol
Exact Mass364.18
IUPAC Name3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCn1cc(CNCCCn2nnc3ccccc32)c(-c2ccccc2F)n1
InChIInChI=1S/C20H21FN6/c1-26-14-15(20(24-26)16-7-2-3-8-17(16)21)13-22-11-6-12-27-19-10-5-4-9-18(19)23-25-27/h2-5,7-10,14,22H,6,11-13H2,1H3
InChIKeyBYIYIBBYPCRCGJ-UHFFFAOYSA-N
XLogP3.15
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of 3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (CID 42096253) is 3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for 3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for 3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is Cn1cc(CNCCCn2nnc3ccccc32)c(-c2ccccc2F)n1.
What is the InChIKey of 3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is BYIYIBBYPCRCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6/c1-26-14-15(20(24-26)16-7-2-3-8-17(16)21)13-22-11-6-12-27-19-10-5-4-9-18(19)23-25-27/h2-5,7-10,14,22H,6,11-13H2,1H3.
What are the key properties of 3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 364.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 42096253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).