1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol

C18H20Cl2F3N3O — CID 138042178

IUPAC1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1CN1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C18H20Cl2F3N3O/c1-11-15(17(20)26(24-11)14-4-2-3-13(19)9-14)10-25-7-5-12(6-8-25)16(27)18(21,22)23/h2-4,9,12,16,27H,5-8,10H2,1H3
InChIKeyIJHJJEBZZGSMDB-UHFFFAOYSA-N
MW422.28 g/mol
LogP4.62
Rot. Bonds4

About 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol

1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol (PubChem CID 138042178) has the molecular formula C18H20Cl2F3N3O and a molecular weight of 422.28 g/mol. Its IUPAC name is 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol
PubChem CID138042178
Molecular FormulaC18H20Cl2F3N3O
Molecular Weight422.28 g/mol
Exact Mass421.09
IUPAC Name1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1CN1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C18H20Cl2F3N3O/c1-11-15(17(20)26(24-11)14-4-2-3-13(19)9-14)10-25-7-5-12(6-8-25)16(27)18(21,22)23/h2-4,9,12,16,27H,5-8,10H2,1H3
InChIKeyIJHJJEBZZGSMDB-UHFFFAOYSA-N
XLogP4.62
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol with MolForge

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Related Compounds

1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870595
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(3-chlorophenyl)piperazine
CID 51326192
4-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylamino]cyclohexan-1-ol
CID 78809954
5-chloro-1-(3-chlorophenyl)-3,4-dimethylpyrazole
CID 66021982
2-[4-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 35877991
2-[1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-4-yl]-1,3-benzoxazole
CID 55410754
5-chloro-4-(chloromethyl)-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazole
CID 43156610
[5-chloro-1-(3-chlorophenyl)-3-ethylpyrazol-4-yl]methanol
CID 43156530
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-4-methyl-4-prop-1-en-2-ylpiperidine
CID 142170476
N-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]-2-(oxolan-2-yl)ethanamine
CID 55684076
5-chloro-1-(3-chlorophenyl)-3-cyclopropylpyrazole-4-carboxylic acid
CID 63354074
[(2R)-1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]pyrrolidin-2-yl]methanol
CID 110909353

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol (CID 138042178) is 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1CN1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol?
The InChIKey is IJHJJEBZZGSMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2F3N3O/c1-11-15(17(20)26(24-11)14-4-2-3-13(19)9-14)10-25-7-5-12(6-8-25)16(27)18(21,22)23/h2-4,9,12,16,27H,5-8,10H2,1H3.
What are the key properties of 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol?
1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol has a molecular weight of 422.28 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methyl]piperidin-4-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 138042178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).