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

C22H23ClN4O2 — CID 54579946

IUPAC[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@@H](C)C1
InChIInChI=1S/C22H23ClN4O2/c1-15-14-26(20-5-3-4-6-21(20)29-2)11-12-27(15)22(28)19-13-18(24-25-19)16-7-9-17(23)10-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyQZOZSUVAWOGZQQ-HNNXBMFYSA-N
MW410.91 g/mol
LogP4.09
Rot. Bonds4

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

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone (PubChem CID 54579946) has the molecular formula C22H23ClN4O2 and a molecular weight of 410.91 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone
PubChem CID54579946
Molecular FormulaC22H23ClN4O2
Molecular Weight410.91 g/mol
Exact Mass410.15
IUPAC Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@@H](C)C1
InChIInChI=1S/C22H23ClN4O2/c1-15-14-26(20-5-3-4-6-21(20)29-2)11-12-27(15)22(28)19-13-18(24-25-19)16-7-9-17(23)10-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyQZOZSUVAWOGZQQ-HNNXBMFYSA-N
XLogP4.09
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone (CID 54579946) is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@@H](C)C1.
What is the InChIKey of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is QZOZSUVAWOGZQQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23ClN4O2/c1-15-14-26(20-5-3-4-6-21(20)29-2)11-12-27(15)22(28)19-13-18(24-25-19)16-7-9-17(23)10-8-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone?
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 410.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 54579946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).