N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine

C16H16FN3 — CID 46989628

IUPACN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine
SMILESC#CCN(CC=C)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN3/c1-3-9-20(10-4-2)12-14-11-18-19-16(14)13-5-7-15(17)8-6-13/h1,4-8,11H,2,9-10,12H2,(H,18,19)
InChIKeyRETUDXHCYCKMHY-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.84
Rot. Bonds6

About N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine

N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine (PubChem CID 46989628) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine
PubChem CID46989628
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC NameN-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine
SMILESC#CCN(CC=C)Cc1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN3/c1-3-9-20(10-4-2)12-14-11-18-19-16(14)13-5-7-15(17)8-6-13/h1,4-8,11H,2,9-10,12H2,(H,18,19)
InChIKeyRETUDXHCYCKMHY-UHFFFAOYSA-N
XLogP2.84
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine?
The IUPAC name of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine (CID 46989628) is N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine.
What is the SMILES notation for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine?
The canonical SMILES for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine is C#CCN(CC=C)Cc1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine?
The InChIKey is RETUDXHCYCKMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c1-3-9-20(10-4-2)12-14-11-18-19-16(14)13-5-7-15(17)8-6-13/h1,4-8,11H,2,9-10,12H2,(H,18,19).
What are the key properties of N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine?
N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine has a molecular weight of 269.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-N-prop-2-ynylprop-2-en-1-amine is sourced from PubChem (CID 46989628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).