N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine

C17H26FN3 — CID 166689126

IUPACN,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine
SMILESC=C/C=C(C(/C)=C/c1cn(C)nc1N(CC)CC)\C(C)F
InChIInChI=1S/C17H26FN3/c1-7-10-16(14(5)18)13(4)11-15-12-20(6)19-17(15)21(8-2)9-3/h7,10-12,14H,1,8-9H2,2-6H3/b13-11+,16-10-
InChIKeyACNDLSCYUIGSLI-LKXMLDOOSA-N
MW291.41 g/mol
LogP4.14
Rot. Bonds7

About N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine

N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine (PubChem CID 166689126) has the molecular formula C17H26FN3 and a molecular weight of 291.41 g/mol. Its IUPAC name is N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine
PubChem CID166689126
Molecular FormulaC17H26FN3
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC NameN,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine
SMILESC=C/C=C(C(/C)=C/c1cn(C)nc1N(CC)CC)\C(C)F
InChIInChI=1S/C17H26FN3/c1-7-10-16(14(5)18)13(4)11-15-12-20(6)19-17(15)21(8-2)9-3/h7,10-12,14H,1,8-9H2,2-6H3/b13-11+,16-10-
InChIKeyACNDLSCYUIGSLI-LKXMLDOOSA-N
XLogP4.14
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine?
The IUPAC name of N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine (CID 166689126) is N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine.
What is the SMILES notation for N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine?
The canonical SMILES for N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine is C=C/C=C(C(/C)=C/c1cn(C)nc1N(CC)CC)\C(C)F.
What is the InChIKey of N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine?
The InChIKey is ACNDLSCYUIGSLI-LKXMLDOOSA-N. The full InChI is InChI=1S/C17H26FN3/c1-7-10-16(14(5)18)13(4)11-15-12-20(6)19-17(15)21(8-2)9-3/h7,10-12,14H,1,8-9H2,2-6H3/b13-11+,16-10-.
What are the key properties of N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine?
N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine has a molecular weight of 291.41 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(1E,3Z)-3-(1-fluoroethyl)-2-methylhexa-1,3,5-trienyl]-1-methylpyrazol-3-amine is sourced from PubChem (CID 166689126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).