methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate

C26H29N3O3 — CID 16561754

IUPACmethyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cccc4c3CCCC4)cc2)c1C
InChIInChI=1S/C26H29N3O3/c1-17-22(15-16-25(30)32-3)18(2)29(28-17)21-13-11-20(12-14-21)26(31)27-24-10-6-8-19-7-4-5-9-23(19)24/h6,8,10-14H,4-5,7,9,15-16H2,1-3H3,(H,27,31)
InChIKeyGQHWKFCKPABDCG-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.73
Rot. Bonds6

About methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate

methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate (PubChem CID 16561754) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate
PubChem CID16561754
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cccc4c3CCCC4)cc2)c1C
InChIInChI=1S/C26H29N3O3/c1-17-22(15-16-25(30)32-3)18(2)29(28-17)21-13-11-20(12-14-21)26(31)27-24-10-6-8-19-7-4-5-9-23(19)24/h6,8,10-14H,4-5,7,9,15-16H2,1-3H3,(H,27,31)
InChIKeyGQHWKFCKPABDCG-UHFFFAOYSA-N
XLogP4.73
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate (CID 16561754) is methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3cccc4c3CCCC4)cc2)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate?
The InChIKey is GQHWKFCKPABDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17-22(15-16-25(30)32-3)18(2)29(28-17)21-13-11-20(12-14-21)26(31)27-24-10-6-8-19-7-4-5-9-23(19)24/h6,8,10-14H,4-5,7,9,15-16H2,1-3H3,(H,27,31).
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate has a molecular weight of 431.54 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 16561754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).