(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone

C29H29ClN4O3 — CID 4276918

IUPAC(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)n(-c3cccc(Cl)c3)n2)c(OC)c1
InChIInChI=1S/C29H29ClN4O3/c1-36-24-11-12-25(28(18-24)37-2)26-19-27(34(31-26)23-10-6-9-22(30)17-23)29(35)33-15-13-32(14-16-33)20-21-7-4-3-5-8-21/h3-12,17-19H,13-16,20H2,1-2H3
InChIKeyFNDCRVGYCLFNEI-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.17
Rot. Bonds7

About (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone

(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone (PubChem CID 4276918) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone
PubChem CID4276918
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)n(-c3cccc(Cl)c3)n2)c(OC)c1
InChIInChI=1S/C29H29ClN4O3/c1-36-24-11-12-25(28(18-24)37-2)26-19-27(34(31-26)23-10-6-9-22(30)17-23)29(35)33-15-13-32(14-16-33)20-21-7-4-3-5-8-21/h3-12,17-19H,13-16,20H2,1-2H3
InChIKeyFNDCRVGYCLFNEI-UHFFFAOYSA-N
XLogP5.17
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 4214721
1-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 42758938
[1-(2-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 4555036
[3-(2-chlorophenyl)-1-(3-chlorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42662575
[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42758942
(4-benzylpiperazin-1-yl)-[3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 42755463
[3-(2,4-dimethoxyphenyl)-1-(4-methoxyphenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3612968
[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42758946
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl]methanone
CID 4001728
1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrazole-5-carboxamide
CID 3310251
N-benzyl-1-(4-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carboxamide
CID 4310437
[3-(2,4-dimethoxyphenyl)-1-methylpyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42759083

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone (CID 4276918) is (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(Cc4ccccc4)CC3)n(-c3cccc(Cl)c3)n2)c(OC)c1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone?
The InChIKey is FNDCRVGYCLFNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-36-24-11-12-25(28(18-24)37-2)26-19-27(34(31-26)23-10-6-9-22(30)17-23)29(35)33-15-13-32(14-16-33)20-21-7-4-3-5-8-21/h3-12,17-19H,13-16,20H2,1-2H3.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone has a molecular weight of 517.03 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 4276918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).