1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C21H19ClF3N5O2 — CID 10412206

IUPAC1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H19ClF3N5O2/c22-15-2-1-13(9-14(15)21(23,24)25)20-18(16-3-6-26-11-27-16)19(28-29-20)12-4-7-30(8-5-12)17(32)10-31/h1-3,6,9,11-12,31H,4-5,7-8,10H2,(H,28,29)
InChIKeyWBVWOGKQNGJBOG-UHFFFAOYSA-N
MW465.86 g/mol
LogP3.90
Rot. Bonds4

About 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10412206) has the molecular formula C21H19ClF3N5O2 and a molecular weight of 465.86 g/mol. Its IUPAC name is 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
PubChem CID10412206
Molecular FormulaC21H19ClF3N5O2
Molecular Weight465.86 g/mol
Exact Mass465.12
IUPAC Name1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncn2)CC1
InChIInChI=1S/C21H19ClF3N5O2/c22-15-2-1-13(9-14(15)21(23,24)25)20-18(16-3-6-26-11-27-16)19(28-29-20)12-4-7-30(8-5-12)17(32)10-31/h1-3,6,9,11-12,31H,4-5,7-8,10H2,(H,28,29)
InChIKeyWBVWOGKQNGJBOG-UHFFFAOYSA-N
XLogP3.90
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.86
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sd-0006
CID 9865587
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 89795308
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)ethanol
CID 9827288
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-2-ol
CID 9844525
p38 MAP Kinase Inhibitor V
CID 9884921
1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
CID 10319451
4-[3-(1-acetylpiperidin-4-yl)-5-(4-chlorophenyl)-1H-pyrazol-4-yl]pyrimidine
CID 22066045
1-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-4-[2-[(3,5-dimethyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
CID 71726764
(1S,2S)-2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)cyclopentanol
CID 46865979
1-(4-(3-(4-chlorophenyl)-4-(pyridin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-hydroxyethanone
CID 46884665
2-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methylpropan-1-ol
CID 46884695
4-(3-(4-chlorophenyl)-5-(1-(tetrahydrofuran-3-yl)piperidin-4-yl)-1H-pyrazol-4-yl)pyrimidine
CID 46884696

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10412206) is 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)c(C(F)(F)F)c3)c2-c2ccncn2)CC1.
What is the InChIKey of 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is WBVWOGKQNGJBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2/c22-15-2-1-13(9-14(15)21(23,24)25)20-18(16-3-6-26-11-27-16)19(28-29-20)12-4-7-30(8-5-12)17(32)10-31/h1-3,6,9,11-12,31H,4-5,7-8,10H2,(H,28,29).
What are the key properties of 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 465.86 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10412206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).