1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone

C24H28N2O5 — CID 118987424

IUPAC1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C3(c4ccc(OC)c(OC)c4)CCCC23)cc1OC
InChIInChI=1S/C24H28N2O5/c1-15(27)26-24(17-9-11-20(29-3)22(14-17)31-5)12-6-7-18(24)23(25-26)16-8-10-19(28-2)21(13-16)30-4/h8-11,13-14,18H,6-7,12H2,1-5H3
InChIKeyGKOMCCWEFFMNGZ-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.98
Rot. Bonds6

About 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone

1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone (PubChem CID 118987424) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone
PubChem CID118987424
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Name1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone
SMILESCOc1ccc(C2=NN(C(C)=O)C3(c4ccc(OC)c(OC)c4)CCCC23)cc1OC
InChIInChI=1S/C24H28N2O5/c1-15(27)26-24(17-9-11-20(29-3)22(14-17)31-5)12-6-7-18(24)23(25-26)16-8-10-19(28-2)21(13-16)30-4/h8-11,13-14,18H,6-7,12H2,1-5H3
InChIKeyGKOMCCWEFFMNGZ-UHFFFAOYSA-N
XLogP3.98
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone?
The IUPAC name of 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone (CID 118987424) is 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone is COc1ccc(C2=NN(C(C)=O)C3(c4ccc(OC)c(OC)c4)CCCC23)cc1OC.
What is the InChIKey of 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone?
The InChIKey is GKOMCCWEFFMNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-15(27)26-24(17-9-11-20(29-3)22(14-17)31-5)12-6-7-18(24)23(25-26)16-8-10-19(28-2)21(13-16)30-4/h8-11,13-14,18H,6-7,12H2,1-5H3.
What are the key properties of 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone?
1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone has a molecular weight of 424.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,6a-bis(3,4-dimethoxyphenyl)-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-1-yl]ethanone is sourced from PubChem (CID 118987424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).