1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C25H22ClF6N3O2 — CID 118431693

IUPAC1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c2)CC1
InChIInChI=1S/C25H22ClF6N3O2/c1-15(36)34-11-9-16(10-12-34)17-5-4-6-18(13-17)21-14-22(23(37,24(27,28)29)25(30,31)32)33-35(21)20-8-3-2-7-19(20)26/h2-9,13,21,37H,10-12,14H2,1H3
InChIKeyDZJUZPCAEKXVME-UHFFFAOYSA-N
MW545.91 g/mol
LogP6.14
Rot. Bonds4

About 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 118431693) has the molecular formula C25H22ClF6N3O2 and a molecular weight of 545.91 g/mol. Its IUPAC name is 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID118431693
Molecular FormulaC25H22ClF6N3O2
Molecular Weight545.91 g/mol
Exact Mass545.13
IUPAC Name1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CC=C(c2cccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c2)CC1
InChIInChI=1S/C25H22ClF6N3O2/c1-15(36)34-11-9-16(10-12-34)17-5-4-6-18(13-17)21-14-22(23(37,24(27,28)29)25(30,31)32)33-35(21)20-8-3-2-7-19(20)26/h2-9,13,21,37H,10-12,14H2,1H3
InChIKeyDZJUZPCAEKXVME-UHFFFAOYSA-N
XLogP6.14
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.91
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 118431693) is 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CC=C(c2cccc(C3CC(C(O)(C(F)(F)F)C(F)(F)F)=NN3c3ccccc3Cl)c2)CC1.
What is the InChIKey of 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is DZJUZPCAEKXVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF6N3O2/c1-15(36)34-11-9-16(10-12-34)17-5-4-6-18(13-17)21-14-22(23(37,24(27,28)29)25(30,31)32)33-35(21)20-8-3-2-7-19(20)26/h2-9,13,21,37H,10-12,14H2,1H3.
What are the key properties of 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 545.91 g/mol, XLogP of 6.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[2-(2-chlorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydropyrazol-3-yl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 118431693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).