[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

C28H25Cl2FN4O3 — CID 42758946

IUPAC[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)c(OC)c1
InChIInChI=1S/C28H25Cl2FN4O3/c1-37-19-8-9-20(27(16-19)38-2)24-17-26(35(32-24)18-7-10-21(29)22(30)15-18)28(36)34-13-11-33(12-14-34)25-6-4-3-5-23(25)31/h3-10,15-17H,11-14H2,1-2H3
InChIKeyWEMCZCUJGQLWMB-UHFFFAOYSA-N
MW555.44 g/mol
LogP5.96
Rot. Bonds6

About [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone

[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 42758946) has the molecular formula C28H25Cl2FN4O3 and a molecular weight of 555.44 g/mol. Its IUPAC name is [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
PubChem CID42758946
Molecular FormulaC28H25Cl2FN4O3
Molecular Weight555.44 g/mol
Exact Mass554.13
IUPAC Name[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)c(OC)c1
InChIInChI=1S/C28H25Cl2FN4O3/c1-37-19-8-9-20(27(16-19)38-2)24-17-26(35(32-24)18-7-10-21(29)22(30)15-18)28(36)34-13-11-33(12-14-34)25-6-4-3-5-23(25)31/h3-10,15-17H,11-14H2,1-2H3
InChIKeyWEMCZCUJGQLWMB-UHFFFAOYSA-N
XLogP5.96
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.44
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3,4-dichlorophenyl)-3-(2-fluorophenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4679362
[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42758942
[4-(2-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]methanone
CID 3410108
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3612968
[1-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 42759039
[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
[3-(2,4-dimethoxyphenyl)-1-(4-nitrophenyl)pyrazol-5-yl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
CID 3602168
(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
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 4010271
[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42759058

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone (CID 42758946) is [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(c4ccccc4F)CC3)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]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is WEMCZCUJGQLWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O3/c1-37-19-8-9-20(27(16-19)38-2)24-17-26(35(32-24)18-7-10-21(29)22(30)15-18)28(36)34-13-11-33(12-14-34)25-6-4-3-5-23(25)31/h3-10,15-17H,11-14H2,1-2H3.
What are the key properties of [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone?
[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 555.44 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 42758946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).