N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine

C17H26FN3 — CID 143866595

IUPACN-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine
SMILESCC/C=C\C(=C/C=C/F)c1n[nH]c(CCN(C)CC)c1C
InChIInChI=1S/C17H26FN3/c1-5-7-9-15(10-8-12-18)17-14(3)16(19-20-17)11-13-21(4)6-2/h7-10,12H,5-6,11,13H2,1-4H3,(H,19,20)/b9-7-,12-8+,15-10+
InChIKeyDGBHRYCXVZPDQP-XXZAJYTFSA-N
MW291.41 g/mol
LogP4.05
Rot. Bonds8

About N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine

N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine (PubChem CID 143866595) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine
PubChem CID143866595
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC NameN-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine
SMILESCC/C=C\C(=C/C=C/F)c1n[nH]c(CCN(C)CC)c1C
InChIInChI=1S/C17H26FN3/c1-5-7-9-15(10-8-12-18)17-14(3)16(19-20-17)11-13-21(4)6-2/h7-10,12H,5-6,11,13H2,1-4H3,(H,19,20)/b9-7-,12-8+,15-10+
InChIKeyDGBHRYCXVZPDQP-XXZAJYTFSA-N
XLogP4.05
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine?
The IUPAC name of N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine (CID 143866595) is N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine.
What is the SMILES notation for N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine?
The canonical SMILES for N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine is CC/C=C\C(=C/C=C/F)c1n[nH]c(CCN(C)CC)c1C.
What is the InChIKey of N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine?
The InChIKey is DGBHRYCXVZPDQP-XXZAJYTFSA-N. The full InChI is InChI=1S/C17H26FN3/c1-5-7-9-15(10-8-12-18)17-14(3)16(19-20-17)11-13-21(4)6-2/h7-10,12H,5-6,11,13H2,1-4H3,(H,19,20)/b9-7-,12-8+,15-10+.
What are the key properties of N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine?
N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine has a molecular weight of 291.41 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[(1E,3E,5Z)-1-fluoroocta-1,3,5-trien-4-yl]-4-methyl-1H-pyrazol-5-yl]-N-methylethanamine is sourced from PubChem (CID 143866595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).