N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine

C19H18F4N4 — CID 59888686

IUPACN'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESNCCCNc1cc(-c2cn[nH]c2-c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18F4N4/c20-15-4-2-12(3-5-15)18-17(11-26-27-18)13-8-14(19(21,22)23)10-16(9-13)25-7-1-6-24/h2-5,8-11,25H,1,6-7,24H2,(H,26,27)
InChIKeyLOCRBISHMUXDLE-UHFFFAOYSA-N
MW378.37 g/mol
LogP4.66
Rot. Bonds6

About N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine

N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine (PubChem CID 59888686) has the molecular formula C19H18F4N4 and a molecular weight of 378.37 g/mol. Its IUPAC name is N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine
PubChem CID59888686
Molecular FormulaC19H18F4N4
Molecular Weight378.37 g/mol
Exact Mass378.15
IUPAC NameN'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine
SMILESNCCCNc1cc(-c2cn[nH]c2-c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18F4N4/c20-15-4-2-12(3-5-15)18-17(11-26-27-18)13-8-14(19(21,22)23)10-16(9-13)25-7-1-6-24/h2-5,8-11,25H,1,6-7,24H2,(H,26,27)
InChIKeyLOCRBISHMUXDLE-UHFFFAOYSA-N
XLogP4.66
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.37
LogP ≤ 54.66
H-Bond Donors ≤ 53
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'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine?
The IUPAC name of N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine (CID 59888686) is N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine is NCCCNc1cc(-c2cn[nH]c2-c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine?
The InChIKey is LOCRBISHMUXDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4/c20-15-4-2-12(3-5-15)18-17(11-26-27-18)13-8-14(19(21,22)23)10-16(9-13)25-7-1-6-24/h2-5,8-11,25H,1,6-7,24H2,(H,26,27).
What are the key properties of N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine?
N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine has a molecular weight of 378.37 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)phenyl]propane-1,3-diamine is sourced from PubChem (CID 59888686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).