[4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone

C23H24ClN3O2 — CID 67168317

IUPAC[4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone
SMILESCc1n[nH]c(C)c1-c1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2/c1-15-22(16(2)26-25-15)20-5-3-4-6-21(20)23(28)27-13-11-19(12-14-27)29-18-9-7-17(24)8-10-18/h3-10,19H,11-14H2,1-2H3,(H,25,26)
InChIKeyJIFHKAOLMOBINA-UHFFFAOYSA-N
MW409.92 g/mol
LogP5.03
Rot. Bonds4

About [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone

[4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone (PubChem CID 67168317) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone
PubChem CID67168317
Molecular FormulaC23H24ClN3O2
Molecular Weight409.92 g/mol
Exact Mass409.16
IUPAC Name[4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone
SMILESCc1n[nH]c(C)c1-c1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H24ClN3O2/c1-15-22(16(2)26-25-15)20-5-3-4-6-21(20)23(28)27-13-11-19(12-14-27)29-18-9-7-17(24)8-10-18/h3-10,19H,11-14H2,1-2H3,(H,25,26)
InChIKeyJIFHKAOLMOBINA-UHFFFAOYSA-N
XLogP5.03
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.92
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone?
The IUPAC name of [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone (CID 67168317) is [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone?
The canonical SMILES for [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone is Cc1n[nH]c(C)c1-c1ccccc1C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone?
The InChIKey is JIFHKAOLMOBINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-15-22(16(2)26-25-15)20-5-3-4-6-21(20)23(28)27-13-11-19(12-14-27)29-18-9-7-17(24)8-10-18/h3-10,19H,11-14H2,1-2H3,(H,25,26).
What are the key properties of [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone?
[4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone has a molecular weight of 409.92 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenoxy)piperidin-1-yl]-[2-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 67168317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).