ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate

C27H43N3O4 — CID 70992860

IUPACethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
SMILESCCOC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC(C)C2CC3CCCC(C3)C2)c1OCC(C)C
InChIInChI=1S/C27H43N3O4/c1-7-33-26(32)27(5,6)11-12-30-25(34-17-18(2)3)23(16-28-30)24(31)29-19(4)22-14-20-9-8-10-21(13-20)15-22/h11-12,16,18-22H,7-10,13-15,17H2,1-6H3,(H,29,31)/b12-11+
InChIKeyPPHIOCKZTKWJLW-VAWYXSNFSA-N
MW473.66 g/mol
LogP5.31
Rot. Bonds10

About ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate

ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate (PubChem CID 70992860) has the molecular formula C27H43N3O4 and a molecular weight of 473.66 g/mol. Its IUPAC name is ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
PubChem CID70992860
Molecular FormulaC27H43N3O4
Molecular Weight473.66 g/mol
Exact Mass473.33
IUPAC Nameethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate
SMILESCCOC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC(C)C2CC3CCCC(C3)C2)c1OCC(C)C
InChIInChI=1S/C27H43N3O4/c1-7-33-26(32)27(5,6)11-12-30-25(34-17-18(2)3)23(16-28-30)24(31)29-19(4)22-14-20-9-8-10-21(13-20)15-22/h11-12,16,18-22H,7-10,13-15,17H2,1-6H3,(H,29,31)/b12-11+
InChIKeyPPHIOCKZTKWJLW-VAWYXSNFSA-N
XLogP5.31
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate?
The IUPAC name of ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate (CID 70992860) is ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate.
What is the SMILES notation for ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate?
The canonical SMILES for ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate is CCOC(=O)C(C)(C)/C=C/n1ncc(C(=O)NC(C)C2CC3CCCC(C3)C2)c1OCC(C)C.
What is the InChIKey of ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate?
The InChIKey is PPHIOCKZTKWJLW-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H43N3O4/c1-7-33-26(32)27(5,6)11-12-30-25(34-17-18(2)3)23(16-28-30)24(31)29-19(4)22-14-20-9-8-10-21(13-20)15-22/h11-12,16,18-22H,7-10,13-15,17H2,1-6H3,(H,29,31)/b12-11+.
What are the key properties of ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate?
ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate has a molecular weight of 473.66 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[4-[1-(3-bicyclo[3.3.1]nonanyl)ethylcarbamoyl]-5-(2-methylpropoxy)pyrazol-1-yl]-2,2-dimethylbut-3-enoate is sourced from PubChem (CID 70992860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).