2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone

C19H20ClF4N3O2 — CID 16678898

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20ClF4N3O2/c1-11-16(20)18(19(22,23)24)25-27(11)10-15(28)26-8-6-13(7-9-26)17(29)12-2-4-14(21)5-3-12/h2-5,13,17,29H,6-10H2,1H3
InChIKeySNZQUEHDNGNEIS-UHFFFAOYSA-N
MW433.83 g/mol
LogP3.98
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone (PubChem CID 16678898) has the molecular formula C19H20ClF4N3O2 and a molecular weight of 433.83 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
PubChem CID16678898
Molecular FormulaC19H20ClF4N3O2
Molecular Weight433.83 g/mol
Exact Mass433.12
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H20ClF4N3O2/c1-11-16(20)18(19(22,23)24)25-27(11)10-15(28)26-8-6-13(7-9-26)17(29)12-2-4-14(21)5-3-12/h2-5,13,17,29H,6-10H2,1H3
InChIKeySNZQUEHDNGNEIS-UHFFFAOYSA-N
XLogP3.98
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S*,4S*)-1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(4-fluorophenyl)piperidin-3-ol
CID 50970348
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 16128276
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]ethanone
CID 16128277
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidin-1-yl]ethanone
CID 16128352
1-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 16128353
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 16128354
2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[1-(4-fluorophenyl)-2-hydroxyethyl]piperidin-1-yl]ethanone
CID 16678897
2-[1-[2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-2-(4-fluorophenyl)acetic acid
CID 16678900
2-(4-Chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-1-[4-(4-fluoro-benzyl)-4-hydroxy-piperidin-1-yl]-ethanone
CID 16678993
3-[1-[2-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-3-(4-fluorophenyl)propanoic acid
CID 16678995
3-[4-Chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]propan-1-one
CID 57804267
(E)-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]prop-2-en-1-one
CID 57804271

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone (CID 16678898) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone?
The InChIKey is SNZQUEHDNGNEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF4N3O2/c1-11-16(20)18(19(22,23)24)25-27(11)10-15(28)26-8-6-13(7-9-26)17(29)12-2-4-14(21)5-3-12/h2-5,13,17,29H,6-10H2,1H3.
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone has a molecular weight of 433.83 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 16678898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).