methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C26H33N3O3 — CID 18275290

IUPACmethyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1C
InChIInChI=1S/C26H33N3O3/c1-16-23(8-9-24(30)32-3)17(2)29(28-16)22-6-4-21(5-7-22)25(31)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h4-7,18-20H,8-15H2,1-3H3,(H,27,31)
InChIKeyCOXDKWSDBDMITF-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.29
Rot. Bonds6

About methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 18275290) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID18275290
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Namemethyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1C
InChIInChI=1S/C26H33N3O3/c1-16-23(8-9-24(30)32-3)17(2)29(28-16)22-6-4-21(5-7-22)25(31)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h4-7,18-20H,8-15H2,1-3H3,(H,27,31)
InChIKeyCOXDKWSDBDMITF-UHFFFAOYSA-N
XLogP4.29
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
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methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46465185
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 18275290) is methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cc2)c1C.
What is the InChIKey of methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is COXDKWSDBDMITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-16-23(8-9-24(30)32-3)17(2)29(28-16)22-6-4-21(5-7-22)25(31)27-26-13-18-10-19(14-26)12-20(11-18)15-26/h4-7,18-20H,8-15H2,1-3H3,(H,27,31).
What are the key properties of methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 435.57 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 18275290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).