1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine

C24H31FN4 — CID 121433129

IUPAC1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine
SMILESC=C/C=C(\C=C/CF)CCN1CCN(C(c2ccccc2)c2ccnn2C)CC1
InChIInChI=1S/C24H31FN4/c1-3-8-21(9-7-14-25)13-16-28-17-19-29(20-18-28)24(22-10-5-4-6-11-22)23-12-15-26-27(23)2/h3-12,15,24H,1,13-14,16-20H2,2H3/b9-7-,21-8+
InChIKeyTVKGXRQFNPSGDM-XOKPLYBDSA-N
MW394.54 g/mol
LogP4.16
Rot. Bonds9

About 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine

1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine (PubChem CID 121433129) has the molecular formula C24H31FN4 and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine.

Molecular Properties

Compound Name1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine
PubChem CID121433129
Molecular FormulaC24H31FN4
Molecular Weight394.54 g/mol
Exact Mass394.25
IUPAC Name1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine
SMILESC=C/C=C(\C=C/CF)CCN1CCN(C(c2ccccc2)c2ccnn2C)CC1
InChIInChI=1S/C24H31FN4/c1-3-8-21(9-7-14-25)13-16-28-17-19-29(20-18-28)24(22-10-5-4-6-11-22)23-12-15-26-27(23)2/h3-12,15,24H,1,13-14,16-20H2,2H3/b9-7-,21-8+
InChIKeyTVKGXRQFNPSGDM-XOKPLYBDSA-N
XLogP4.16
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine?
The IUPAC name of 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine (CID 121433129) is 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine.
What is the SMILES notation for 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine?
The canonical SMILES for 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine is C=C/C=C(\C=C/CF)CCN1CCN(C(c2ccccc2)c2ccnn2C)CC1.
What is the InChIKey of 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine?
The InChIKey is TVKGXRQFNPSGDM-XOKPLYBDSA-N. The full InChI is InChI=1S/C24H31FN4/c1-3-8-21(9-7-14-25)13-16-28-17-19-29(20-18-28)24(22-10-5-4-6-11-22)23-12-15-26-27(23)2/h3-12,15,24H,1,13-14,16-20H2,2H3/b9-7-,21-8+.
What are the key properties of 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine?
1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine has a molecular weight of 394.54 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-[(Z)-3-fluoroprop-1-enyl]hexa-3,5-dienyl]-4-[(2-methylpyrazol-3-yl)-phenylmethyl]piperazine is sourced from PubChem (CID 121433129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).