5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole

C20H22Cl2N4O — CID 136735719

IUPAC5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole
SMILESCc1noc(-c2cn[nH]c2[C@@H]2CCCCN2Cc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C20H22Cl2N4O/c1-12-13(2)25-27-20(12)15-10-23-24-19(15)18-5-3-4-8-26(18)11-14-6-7-16(21)17(22)9-14/h6-7,9-10,18H,3-5,8,11H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyKZHFELJSGTUJGU-SFHVURJKSA-N
MW405.33 g/mol
LogP5.72
Rot. Bonds4

About 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole

5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole (PubChem CID 136735719) has the molecular formula C20H22Cl2N4O and a molecular weight of 405.33 g/mol. Its IUPAC name is 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole
PubChem CID136735719
Molecular FormulaC20H22Cl2N4O
Molecular Weight405.33 g/mol
Exact Mass404.12
IUPAC Name5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole
SMILESCc1noc(-c2cn[nH]c2[C@@H]2CCCCN2Cc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C20H22Cl2N4O/c1-12-13(2)25-27-20(12)15-10-23-24-19(15)18-5-3-4-8-26(18)11-14-6-7-16(21)17(22)9-14/h6-7,9-10,18H,3-5,8,11H2,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyKZHFELJSGTUJGU-SFHVURJKSA-N
XLogP5.72
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-5-[5-[(2R)-1-[(4-propan-2-ylphenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-1,2-oxazole
CID 136735725
5-[5-[1-[(3,4-difluorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole
CID 136766152
5-[5-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole
CID 136766141
5-[5-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3-methyl-1,2-oxazole
CID 136860474
3-methyl-5-[5-[(2R)-1-[(3-methylphenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-1,2-oxazole
CID 136763208
1-[(2R)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 136860857
[2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-phenylmethanone
CID 136766135
1-[2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(4-fluorophenyl)ethanone
CID 136766052
1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 136735701
1-[(2S)-2-[4-(3,4-dimethyl-1,2-oxazol-5-yl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 136763173
(2S)-2-(4-methyl-1H-pyrazol-5-yl)-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 124999687
3-methyl-5-[5-[(2S)-1-[(2-methylphenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-1,2-oxazole
CID 136763355

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole?
The IUPAC name of 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole (CID 136735719) is 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole.
What is the SMILES notation for 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole?
The canonical SMILES for 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole is Cc1noc(-c2cn[nH]c2[C@@H]2CCCCN2Cc2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole?
The InChIKey is KZHFELJSGTUJGU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22Cl2N4O/c1-12-13(2)25-27-20(12)15-10-23-24-19(15)18-5-3-4-8-26(18)11-14-6-7-16(21)17(22)9-14/h6-7,9-10,18H,3-5,8,11H2,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole?
5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole has a molecular weight of 405.33 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2S)-1-[(3,4-dichlorophenyl)methyl]piperidin-2-yl]-1H-pyrazol-4-yl]-3,4-dimethyl-1,2-oxazole is sourced from PubChem (CID 136735719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).