[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone

C23H23Cl2N3O3 — CID 42758942

IUPAC[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCCC3)n(-c3ccc(Cl)c(Cl)c3)n2)c(OC)c1
InChIInChI=1S/C23H23Cl2N3O3/c1-30-16-7-8-17(22(13-16)31-2)20-14-21(23(29)27-10-4-3-5-11-27)28(26-20)15-6-9-18(24)19(25)12-15/h6-9,12-14H,3-5,10-11H2,1-2H3
InChIKeyOWVIHNPGJOLJKS-UHFFFAOYSA-N
MW460.36 g/mol
LogP5.49
Rot. Bonds5

About [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone

[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone (PubChem CID 42758942) has the molecular formula C23H23Cl2N3O3 and a molecular weight of 460.36 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
PubChem CID42758942
Molecular FormulaC23H23Cl2N3O3
Molecular Weight460.36 g/mol
Exact Mass459.11
IUPAC Name[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCCCC3)n(-c3ccc(Cl)c(Cl)c3)n2)c(OC)c1
InChIInChI=1S/C23H23Cl2N3O3/c1-30-16-7-8-17(22(13-16)31-2)20-14-21(23(29)27-10-4-3-5-11-27)28(26-20)15-6-9-18(24)19(25)12-15/h6-9,12-14H,3-5,10-11H2,1-2H3
InChIKeyOWVIHNPGJOLJKS-UHFFFAOYSA-N
XLogP5.49
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42758946
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3612968
[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42759046
1-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 42758938
ethyl 1-[1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 4016837
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 3410108
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 4214721
[1-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4555036
(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone
CID 4276918
1-[1-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 42759040
[1-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759039
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4010271

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone?
The IUPAC name of [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone (CID 42758942) is [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone is COc1ccc(-c2cc(C(=O)N3CCCCC3)n(-c3ccc(Cl)c(Cl)c3)n2)c(OC)c1.
What is the InChIKey of [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone?
The InChIKey is OWVIHNPGJOLJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O3/c1-30-16-7-8-17(22(13-16)31-2)20-14-21(23(29)27-10-4-3-5-11-27)28(26-20)15-6-9-18(24)19(25)12-15/h6-9,12-14H,3-5,10-11H2,1-2H3.
What are the key properties of [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone?
[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone has a molecular weight of 460.36 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 42758942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).