1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone

C25H27Cl2FN4O3 — CID 123142427

IUPAC1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
SMILES[H]/N=C1\CC=CC(c2cnn(C3CCN(C(=O)CO)CC3)c2)C=C1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H27Cl2FN4O3/c1-15(24-19(26)5-6-20(28)25(24)27)35-22-11-16(3-2-4-21(22)29)17-12-30-32(13-17)18-7-9-31(10-8-18)23(34)14-33/h2-3,5-6,11-13,15-16,18,29,33H,4,7-10,14H2,1H3/b29-21+
InChIKeyKMAVZQBVNOLKLL-XHLNEMQHSA-N
MW521.42 g/mol
LogP5.21
Rot. Bonds6

About 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 123142427) has the molecular formula C25H27Cl2FN4O3 and a molecular weight of 521.42 g/mol. Its IUPAC name is 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID123142427
Molecular FormulaC25H27Cl2FN4O3
Molecular Weight521.42 g/mol
Exact Mass520.14
IUPAC Name1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
SMILES[H]/N=C1\CC=CC(c2cnn(C3CCN(C(=O)CO)CC3)c2)C=C1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H27Cl2FN4O3/c1-15(24-19(26)5-6-20(28)25(24)27)35-22-11-16(3-2-4-21(22)29)17-12-30-32(13-17)18-7-9-31(10-8-18)23(34)14-33/h2-3,5-6,11-13,15-16,18,29,33H,4,7-10,14H2,1H3/b29-21+
InChIKeyKMAVZQBVNOLKLL-XHLNEMQHSA-N
XLogP5.21
TPSA91.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (CID 123142427) is 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is [H]/N=C1\CC=CC(c2cnn(C3CCN(C(=O)CO)CC3)c2)C=C1OC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is KMAVZQBVNOLKLL-XHLNEMQHSA-N. The full InChI is InChI=1S/C25H27Cl2FN4O3/c1-15(24-19(26)5-6-20(28)25(24)27)35-22-11-16(3-2-4-21(22)29)17-12-30-32(13-17)18-7-9-31(10-8-18)23(34)14-33/h2-3,5-6,11-13,15-16,18,29,33H,4,7-10,14H2,1H3/b29-21+.
What are the key properties of 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 521.42 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-4-iminocyclohepta-2,6-dien-1-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 123142427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).