ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine

C33H38FN5 — CID 145251559

About ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine

ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 145251559) has the molecular formula C33H38FN5 and a molecular weight of 523.70 g/mol. Its IUPAC name is ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

• Compound Name: ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• PubChem CID: 145251559
• Molecular Formula: C33H38FN5
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.31
• IUPAC Name: ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
• SMILES: C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]/c(=C/C=C(\C)c3cncc(CN(C)C)c3)c2=C)[nH]c1C.CC
• InChI: InChI=1S/C31H32FN5.C2H6/c1-7-9-27(24-10-8-11-26(32)15-24)28-16-30(34-22(28)4)31-21(3)29(35-36-31)13-12-20(2)25-14-23(17-33-18-25)19-37(5)6;1-2/h7-18,34-35H,1,3,19H2,2,4-6H3;1-2H3/b20-12+,27-9-,29-13+
• InChIKey: NRSBQMJDSUJEOE-IOEJINAZSA-N
• XLogP: 6.25
• TPSA: 60.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine?

The IUPAC name of ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 145251559) is ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

What is the SMILES notation for ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine?

The canonical SMILES for ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine is C=C/C=C(/c1cccc(F)c1)c1cc(-c2n[nH]/c(=C/C=C(\C)c3cncc(CN(C)C)c3)c2=C)[nH]c1C.CC.

What is the InChIKey of ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine?

The InChIKey is NRSBQMJDSUJEOE-IOEJINAZSA-N. The full InChI is InChI=1S/C31H32FN5.C2H6/c1-7-9-27(24-10-8-11-26(32)15-24)28-16-30(34-22(28)4)31-21(3)29(35-36-31)13-12-20(2)25-14-23(17-33-18-25)19-37(5)6;1-2/h7-18,34-35H,1,3,19H2,2,4-6H3;1-2H3/b20-12+,27-9-,29-13+;.

What are the key properties of ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine?

ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 523.70 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 145251559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).