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

C23H25ClN4O2 — CID 54579947

IUPAC[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1(C)C
InChIInChI=1S/C23H25ClN4O2/c1-23(2)15-27(12-13-28(23)20-6-4-5-7-21(20)30-3)22(29)19-14-18(25-26-19)16-8-10-17(24)11-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,25,26)
InChIKeyOANNATBPNVWBED-UHFFFAOYSA-N
MW424.93 g/mol
LogP4.48
Rot. Bonds4

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

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone (PubChem CID 54579947) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone
PubChem CID54579947
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1(C)C
InChIInChI=1S/C23H25ClN4O2/c1-23(2)15-27(12-13-28(23)20-6-4-5-7-21(20)30-3)22(29)19-14-18(25-26-19)16-8-10-17(24)11-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,25,26)
InChIKeyOANNATBPNVWBED-UHFFFAOYSA-N
XLogP4.48
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 54.48
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]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone (CID 54579947) is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1(C)C.
What is the InChIKey of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone?
The InChIKey is OANNATBPNVWBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-23(2)15-27(12-13-28(23)20-6-4-5-7-21(20)30-3)22(29)19-14-18(25-26-19)16-8-10-17(24)11-9-16/h4-11,14H,12-13,15H2,1-3H3,(H,25,26).
What are the key properties of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone?
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone has a molecular weight of 424.93 g/mol, XLogP of 4.48, 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]-[4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 54579947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).