1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one

C25H31F3N2O — CID 176969112

IUPAC1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one
SMILESC=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C25H31F3N2O/c1-4-8-17(9-5-2)24-16-20(29-30-24)11-7-12-21(31)13-18(10-6-3)19-14-22(26)25(28)23(27)15-19/h4-5,8-9,14-15,18,20,29H,1,6-7,10-13,16H2,2-3H3/b9-5-,17-8+
InChIKeyBDHQZQJETRKHHM-HTQSFZQPSA-N
MW432.53 g/mol
LogP6.52
Rot. Bonds12

About 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one

1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one (PubChem CID 176969112) has the molecular formula C25H31F3N2O and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one.

Molecular Properties

Compound Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one
PubChem CID176969112
Molecular FormulaC25H31F3N2O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one
SMILESC=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(F)c(F)c(F)c2)C1
InChIInChI=1S/C25H31F3N2O/c1-4-8-17(9-5-2)24-16-20(29-30-24)11-7-12-21(31)13-18(10-6-3)19-14-22(26)25(28)23(27)15-19/h4-5,8-9,14-15,18,20,29H,1,6-7,10-13,16H2,2-3H3/b9-5-,17-8+
InChIKeyBDHQZQJETRKHHM-HTQSFZQPSA-N
XLogP6.52
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one?
The IUPAC name of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one (CID 176969112) is 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one.
What is the SMILES notation for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one?
The canonical SMILES for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one is C=C/C=C(\C=C/C)C1=NNC(CCCC(=O)CC(CCC)c2cc(F)c(F)c(F)c2)C1.
What is the InChIKey of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one?
The InChIKey is BDHQZQJETRKHHM-HTQSFZQPSA-N. The full InChI is InChI=1S/C25H31F3N2O/c1-4-8-17(9-5-2)24-16-20(29-30-24)11-7-12-21(31)13-18(10-6-3)19-14-22(26)25(28)23(27)15-19/h4-5,8-9,14-15,18,20,29H,1,6-7,10-13,16H2,2-3H3/b9-5-,17-8+.
What are the key properties of 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one?
1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one has a molecular weight of 432.53 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4,5-dihydro-1H-pyrazol-5-yl]-6-(3,4,5-trifluorophenyl)nonan-4-one is sourced from PubChem (CID 176969112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).