cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone

C28H28N2O3 — CID 118395875

IUPACcyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone
SMILESCOc1cccc(OC)c1-c1cc(C(=O)C2CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C28H28N2O3/c1-32-25-16-9-17-26(33-2)27(25)24-18-22(28(31)20-11-4-3-5-12-20)29-30(24)23-15-8-13-19-10-6-7-14-21(19)23/h6-10,13-18,20H,3-5,11-12H2,1-2H3
InChIKeySWEGTTRRHIKVDQ-UHFFFAOYSA-N
MW440.54 g/mol
LogP6.47
Rot. Bonds6

About cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone

cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone (PubChem CID 118395875) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone
PubChem CID118395875
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Namecyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone
SMILESCOc1cccc(OC)c1-c1cc(C(=O)C2CCCCC2)nn1-c1cccc2ccccc12
InChIInChI=1S/C28H28N2O3/c1-32-25-16-9-17-26(33-2)27(25)24-18-22(28(31)20-11-4-3-5-12-20)29-30(24)23-15-8-13-19-10-6-7-14-21(19)23/h6-10,13-18,20H,3-5,11-12H2,1-2H3
InChIKeySWEGTTRRHIKVDQ-UHFFFAOYSA-N
XLogP6.47
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone?
The IUPAC name of cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone (CID 118395875) is cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone.
What is the SMILES notation for cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone?
The canonical SMILES for cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone is COc1cccc(OC)c1-c1cc(C(=O)C2CCCCC2)nn1-c1cccc2ccccc12.
What is the InChIKey of cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone?
The InChIKey is SWEGTTRRHIKVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-32-25-16-9-17-26(33-2)27(25)24-18-22(28(31)20-11-4-3-5-12-20)29-30(24)23-15-8-13-19-10-6-7-14-21(19)23/h6-10,13-18,20H,3-5,11-12H2,1-2H3.
What are the key properties of cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone?
cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone has a molecular weight of 440.54 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazol-3-yl]methanone is sourced from PubChem (CID 118395875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).