(1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine

C30H35FN4 — CID 145034904

IUPAC(1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine
SMILESC=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C\C(=C)/C(C=C(C)C)=C/N)/c1cccc(F)c1
InChIInChI=1S/C30H35FN4/c1-9-12-27(24-13-11-14-26(31)17-24)21(6)22(7)33-23(8)30-28(29(10-2)34-35-30)16-20(5)25(18-32)15-19(3)4/h9-18,33-34H,1,5,8,32H2,2-4,6-7H3/b22-21+,25-18+,27-12+,28-16+,29-10+
InChIKeyDSKONRKBKOFMQK-SVEFXNNOSA-N
MW470.64 g/mol
LogP5.62
Rot. Bonds9

About (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine

(1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine (PubChem CID 145034904) has the molecular formula C30H35FN4 and a molecular weight of 470.64 g/mol. Its IUPAC name is (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine
PubChem CID145034904
Molecular FormulaC30H35FN4
Molecular Weight470.64 g/mol
Exact Mass470.28
IUPAC Name(1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine
SMILESC=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C\C(=C)/C(C=C(C)C)=C/N)/c1cccc(F)c1
InChIInChI=1S/C30H35FN4/c1-9-12-27(24-13-11-14-26(31)17-24)21(6)22(7)33-23(8)30-28(29(10-2)34-35-30)16-20(5)25(18-32)15-19(3)4/h9-18,33-34H,1,5,8,32H2,2-4,6-7H3/b22-21+,25-18+,27-12+,28-16+,29-10+
InChIKeyDSKONRKBKOFMQK-SVEFXNNOSA-N
XLogP5.62
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine with MolForge

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Related Compounds

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(1Z,3E)-3-(3-fluorophenyl)-N-[(E)-[(3E,5Z)-3-methylocta-3,5,7-trien-2-ylidene]amino]hexa-1,3,5-trien-1-amine
CID 142047554
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(1E,6Z)-N-[(Z)-[(2E)-2-(aminomethylidene)-1-(4-fluorophenyl)but-3-enylidene]amino]-N,7-dimethylcycloocta-1,4,6-trien-1-amine
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1-[(6E)-6-[(Z)-but-2-enylidene]-4,5-dimethylidene-1H-pyridazin-3-yl]-N-[(4-fluorophenyl)methyl]ethenamine
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(3E,5E)-5-[(3Z)-3-[(5E)-3-[1-[[(E)-4-ethenylimino-4-(2-fluorophenyl)-3-methylbut-2-en-2-yl]amino]ethenyl]-5-ethylidene-1H-pyrazol-4-ylidene]-3-fluoroprop-1-en-2-yl]-N-(1-phenylethenyl)hepta-1,3,5-trien-3-amine
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(3E,5E)-5-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(4-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
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5-(4-fluorophenyl)-4-(C-piperidin-4-ylcarbonohydrazonoyl)hexa-1,3,5-triene-1,3-diamine
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Frequently Asked Questions

What is the IUPAC name of (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine?
The IUPAC name of (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine (CID 145034904) is (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine.
What is the SMILES notation for (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine?
The canonical SMILES for (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine is C=C/C=C(C(\C)=C(/C)NC(=C)c1n[nH]c(=C/C)/c1=C\C(=C)/C(C=C(C)C)=C/N)/c1cccc(F)c1.
What is the InChIKey of (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine?
The InChIKey is DSKONRKBKOFMQK-SVEFXNNOSA-N. The full InChI is InChI=1S/C30H35FN4/c1-9-12-27(24-13-11-14-26(31)17-24)21(6)22(7)33-23(8)30-28(29(10-2)34-35-30)16-20(5)25(18-32)15-19(3)4/h9-18,33-34H,1,5,8,32H2,2-4,6-7H3/b22-21+,25-18+,27-12+,28-16+,29-10+.
What are the key properties of (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine?
(1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine has a molecular weight of 470.64 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-[(3E)-3-[(5E)-5-ethylidene-3-[1-[[(2E,4Z)-4-(3-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]ethenyl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-4-methylpenta-1,3-dien-1-amine is sourced from PubChem (CID 145034904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).