4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine

C23H33N3S — CID 155534655

IUPAC4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine
SMILESCC(C)c1ccc(-c2cc(CN3CCSCC3)nn2C2CCCCC2)cc1
InChIInChI=1S/C23H33N3S/c1-18(2)19-8-10-20(11-9-19)23-16-21(17-25-12-14-27-15-13-25)24-26(23)22-6-4-3-5-7-22/h8-11,16,18,22H,3-7,12-15,17H2,1-2H3
InChIKeyAMNFMELBINLRIF-UHFFFAOYSA-N
MW383.61 g/mol
LogP5.73
Rot. Bonds5

About 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine

4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine (PubChem CID 155534655) has the molecular formula C23H33N3S and a molecular weight of 383.61 g/mol. Its IUPAC name is 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine.

Molecular Properties

Compound Name4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine
PubChem CID155534655
Molecular FormulaC23H33N3S
Molecular Weight383.61 g/mol
Exact Mass383.24
IUPAC Name4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine
SMILESCC(C)c1ccc(-c2cc(CN3CCSCC3)nn2C2CCCCC2)cc1
InChIInChI=1S/C23H33N3S/c1-18(2)19-8-10-20(11-9-19)23-16-21(17-25-12-14-27-15-13-25)24-26(23)22-6-4-3-5-7-22/h8-11,16,18,22H,3-7,12-15,17H2,1-2H3
InChIKeyAMNFMELBINLRIF-UHFFFAOYSA-N
XLogP5.73
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.61
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine?
The IUPAC name of 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine (CID 155534655) is 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine.
What is the SMILES notation for 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine?
The canonical SMILES for 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine is CC(C)c1ccc(-c2cc(CN3CCSCC3)nn2C2CCCCC2)cc1.
What is the InChIKey of 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine?
The InChIKey is AMNFMELBINLRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3S/c1-18(2)19-8-10-20(11-9-19)23-16-21(17-25-12-14-27-15-13-25)24-26(23)22-6-4-3-5-7-22/h8-11,16,18,22H,3-7,12-15,17H2,1-2H3.
What are the key properties of 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine?
4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine has a molecular weight of 383.61 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclohexyl-5-(4-propan-2-ylphenyl)pyrazol-3-yl]methyl]thiomorpholine is sourced from PubChem (CID 155534655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).