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

C29H29ClN4O3 — CID 4214721

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)n(-c3cccc(C)c3)n2)c(OC)c1
InChIInChI=1S/C29H29ClN4O3/c1-20-6-4-9-23(16-20)34-27(19-26(31-34)25-11-10-24(36-2)18-28(25)37-3)29(35)33-14-12-32(13-15-33)22-8-5-7-21(30)17-22/h4-11,16-19H,12-15H2,1-3H3
InChIKeyLAOLPBSKMAAHMO-UHFFFAOYSA-N
MW517.03 g/mol
LogP5.48
Rot. Bonds6

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

[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone (PubChem CID 4214721) has the molecular formula C29H29ClN4O3 and a molecular weight of 517.03 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
PubChem CID4214721
Molecular FormulaC29H29ClN4O3
Molecular Weight517.03 g/mol
Exact Mass516.19
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)n(-c3cccc(C)c3)n2)c(OC)c1
InChIInChI=1S/C29H29ClN4O3/c1-20-6-4-9-23(16-20)34-27(19-26(31-34)25-11-10-24(36-2)18-28(25)37-3)29(35)33-14-12-32(13-15-33)22-8-5-7-21(30)17-22/h4-11,16-19H,12-15H2,1-3H3
InChIKeyLAOLPBSKMAAHMO-UHFFFAOYSA-N
XLogP5.48
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-benzylpiperazin-1-yl)-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]methanone
CID 4276918
1-[1-(3-chlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 42758938
[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]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42759058
[3-(2-chlorophenyl)-1-(3-chlorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42662575
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
CID 3333469
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl]methanone
CID 4001728
[3-(2-chlorophenyl)-1-(3-methylphenyl)pyrazol-5-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 3878165
[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42758946
[1-(3,4-dichlorophenyl)-3-(2,4-dimethoxyphenyl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42758942
[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3926868
[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 [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone (CID 4214721) is [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)n(-c3cccc(C)c3)n2)c(OC)c1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone?
The InChIKey is LAOLPBSKMAAHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN4O3/c1-20-6-4-9-23(16-20)34-27(19-26(31-34)25-11-10-24(36-2)18-28(25)37-3)29(35)33-14-12-32(13-15-33)22-8-5-7-21(30)17-22/h4-11,16-19H,12-15H2,1-3H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone has a molecular weight of 517.03 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 4214721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).