N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine

C15H21FN4 — CID 103000063

IUPACN'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine
SMILESCn1cc(CCN(CCCN)c2cccc(F)c2)cn1
InChIInChI=1S/C15H21FN4/c1-19-12-13(11-18-19)6-9-20(8-3-7-17)15-5-2-4-14(16)10-15/h2,4-5,10-12H,3,6-9,17H2,1H3
InChIKeyRDHSZZYHMCDWCX-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.96
Rot. Bonds7

About N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine

N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine (PubChem CID 103000063) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine
PubChem CID103000063
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC NameN'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine
SMILESCn1cc(CCN(CCCN)c2cccc(F)c2)cn1
InChIInChI=1S/C15H21FN4/c1-19-12-13(11-18-19)6-9-20(8-3-7-17)15-5-2-4-14(16)10-15/h2,4-5,10-12H,3,6-9,17H2,1H3
InChIKeyRDHSZZYHMCDWCX-UHFFFAOYSA-N
XLogP1.96
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine?
The IUPAC name of N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine (CID 103000063) is N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine?
The canonical SMILES for N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine is Cn1cc(CCN(CCCN)c2cccc(F)c2)cn1.
What is the InChIKey of N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine?
The InChIKey is RDHSZZYHMCDWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-19-12-13(11-18-19)6-9-20(8-3-7-17)15-5-2-4-14(16)10-15/h2,4-5,10-12H,3,6-9,17H2,1H3.
What are the key properties of N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine?
N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine has a molecular weight of 276.36 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluorophenyl)-N'-[2-(1-methylpyrazol-4-yl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 103000063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).