(4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine

C21H27F2N3 — CID 135280834

IUPAC(4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine
SMILESC=C(/C=C\C(=C/C)C(CC)N/C(C#CC)=C/CC)C1=NN=C(C(F)F)C1
InChIInChI=1S/C21H27F2N3/c1-6-10-17(11-7-2)24-18(9-4)16(8-3)13-12-15(5)19-14-20(21(22)23)26-25-19/h8,10,12-13,18,21,24H,5-6,9,14H2,1-4H3/b13-12-,16-8+,17-10+
InChIKeyGGVMZDLLFJRRQI-FVENVKRISA-N
MW359.46 g/mol
LogP5.20
Rot. Bonds9

About (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine

(4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine (PubChem CID 135280834) has the molecular formula C21H27F2N3 and a molecular weight of 359.46 g/mol. Its IUPAC name is (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine.

Molecular Properties

Compound Name(4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine
PubChem CID135280834
Molecular FormulaC21H27F2N3
Molecular Weight359.46 g/mol
Exact Mass359.22
IUPAC Name(4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine
SMILESC=C(/C=C\C(=C/C)C(CC)N/C(C#CC)=C/CC)C1=NN=C(C(F)F)C1
InChIInChI=1S/C21H27F2N3/c1-6-10-17(11-7-2)24-18(9-4)16(8-3)13-12-15(5)19-14-20(21(22)23)26-25-19/h8,10,12-13,18,21,24H,5-6,9,14H2,1-4H3/b13-12-,16-8+,17-10+
InChIKeyGGVMZDLLFJRRQI-FVENVKRISA-N
XLogP5.20
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.46
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine?
The IUPAC name of (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine (CID 135280834) is (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine.
What is the SMILES notation for (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine?
The canonical SMILES for (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine is C=C(/C=C\C(=C/C)C(CC)N/C(C#CC)=C/CC)C1=NN=C(C(F)F)C1.
What is the InChIKey of (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine?
The InChIKey is GGVMZDLLFJRRQI-FVENVKRISA-N. The full InChI is InChI=1S/C21H27F2N3/c1-6-10-17(11-7-2)24-18(9-4)16(8-3)13-12-15(5)19-14-20(21(22)23)26-25-19/h8,10,12-13,18,21,24H,5-6,9,14H2,1-4H3/b13-12-,16-8+,17-10+.
What are the key properties of (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine?
(4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine has a molecular weight of 359.46 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,5Z)-7-[5-(difluoromethyl)-4H-pyrazol-3-yl]-4-ethylidene-N-[(E)-hept-4-en-2-yn-4-yl]octa-5,7-dien-3-amine is sourced from PubChem (CID 135280834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).