[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone

C27H23Cl3N4O2 — CID 3333469

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C27H23Cl3N4O2/c1-36-22-8-5-18(6-9-22)25-17-26(34(31-25)21-7-10-23(29)24(30)16-21)27(35)33-13-11-32(12-14-33)20-4-2-3-19(28)15-20/h2-10,15-17H,11-14H2,1H3
InChIKeyUTXAMWURQRJWTL-UHFFFAOYSA-N
MW541.87 g/mol
LogP6.47
Rot. Bonds5

About [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone (PubChem CID 3333469) has the molecular formula C27H23Cl3N4O2 and a molecular weight of 541.87 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
PubChem CID3333469
Molecular FormulaC27H23Cl3N4O2
Molecular Weight541.87 g/mol
Exact Mass540.09
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone
SMILESCOc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1
InChIInChI=1S/C27H23Cl3N4O2/c1-36-22-8-5-18(6-9-22)25-17-26(34(31-25)21-7-10-23(29)24(30)16-21)27(35)33-13-11-32(12-14-33)20-4-2-3-19(28)15-20/h2-10,15-17H,11-14H2,1H3
InChIKeyUTXAMWURQRJWTL-UHFFFAOYSA-N
XLogP6.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.87
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(2-chlorophenyl)-1-(3-chlorophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42662575
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-phenylpyrazol-5-yl]methanone
CID 4001728
[1-(3-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3926868
[1-(2-chlorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3907292
[4-(3-chlorophenyl)piperazin-1-yl]-[3-(2,4-dimethoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]methanone
CID 4214721
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[3-(3-methoxyphenyl)-1-methylpyrazol-5-yl]methanone
CID 121088743
[1-(3,4-dichlorophenyl)-3-(3-methoxyphenyl)pyrazol-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 5097237
[1-(2-chlorophenyl)-3-(4-nitrophenyl)pyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 1053670
[3-(4-methoxyphenyl)-1-methylpyrazol-5-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 42759712
3-[1-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazole-5-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 42755382
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 812015
[3-(4-methoxyphenyl)-1-(3-methylphenyl)pyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 3919711

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone (CID 3333469) is [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone is COc1ccc(-c2cc(C(=O)N3CCN(c4cccc(Cl)c4)CC3)n(-c3ccc(Cl)c(Cl)c3)n2)cc1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone?
The InChIKey is UTXAMWURQRJWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl3N4O2/c1-36-22-8-5-18(6-9-22)25-17-26(34(31-25)21-7-10-23(29)24(30)16-21)27(35)33-13-11-32(12-14-33)20-4-2-3-19(28)15-20/h2-10,15-17H,11-14H2,1H3.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone has a molecular weight of 541.87 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[1-(3,4-dichlorophenyl)-3-(4-methoxyphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3333469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).