[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone

C21H20Cl2N4O2 — CID 54580975

IUPAC[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C21H20Cl2N4O2/c1-29-20-7-6-16(23)12-19(20)26-8-10-27(11-9-26)21(28)18-13-17(24-25-18)14-2-4-15(22)5-3-14/h2-7,12-13H,8-11H2,1H3,(H,24,25)
InChIKeyAJUBYEHJFBHLLN-UHFFFAOYSA-N
MW431.32 g/mol
LogP4.35
Rot. Bonds4

About [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone

[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 54580975) has the molecular formula C21H20Cl2N4O2 and a molecular weight of 431.32 g/mol. Its IUPAC name is [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID54580975
Molecular FormulaC21H20Cl2N4O2
Molecular Weight431.32 g/mol
Exact Mass430.10
IUPAC Name[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C21H20Cl2N4O2/c1-29-20-7-6-16(23)12-19(20)26-8-10-27(11-9-26)21(28)18-13-17(24-25-18)14-2-4-15(22)5-3-14/h2-7,12-13H,8-11H2,1H3,(H,24,25)
InChIKeyAJUBYEHJFBHLLN-UHFFFAOYSA-N
XLogP4.35
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone (CID 54580975) is [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone is COc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is AJUBYEHJFBHLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N4O2/c1-29-20-7-6-16(23)12-19(20)26-8-10-27(11-9-26)21(28)18-13-17(24-25-18)14-2-4-15(22)5-3-14/h2-7,12-13H,8-11H2,1H3,(H,24,25).
What are the key properties of [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone?
[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 431.32 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 54580975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).