1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone

C22H24N2O5 — CID 45029129

IUPAC1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)C1=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C1C2
InChIInChI=1S/C22H24N2O5/c1-12(25)24-21(14-9-18(27-3)22(29-5)19(10-14)28-4)17-8-13-6-7-15(26-2)11-16(13)20(17)23-24/h6-7,9-11,17,21H,8H2,1-5H3
InChIKeyHDOUSGAENRNSFK-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.20
Rot. Bonds5

About 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone

1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone (PubChem CID 45029129) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone
PubChem CID45029129
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone
SMILESCOc1ccc2c(c1)C1=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C1C2
InChIInChI=1S/C22H24N2O5/c1-12(25)24-21(14-9-18(27-3)22(29-5)19(10-14)28-4)17-8-13-6-7-15(26-2)11-16(13)20(17)23-24/h6-7,9-11,17,21H,8H2,1-5H3
InChIKeyHDOUSGAENRNSFK-UHFFFAOYSA-N
XLogP3.20
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone?
The IUPAC name of 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone (CID 45029129) is 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone?
The canonical SMILES for 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone is COc1ccc2c(c1)C1=NN(C(C)=O)C(c3cc(OC)c(OC)c(OC)c3)C1C2.
What is the InChIKey of 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone?
The InChIKey is HDOUSGAENRNSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-12(25)24-21(14-9-18(27-3)22(29-5)19(10-14)28-4)17-8-13-6-7-15(26-2)11-16(13)20(17)23-24/h6-7,9-11,17,21H,8H2,1-5H3.
What are the key properties of 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone?
1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone has a molecular weight of 396.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methoxy-3-(3,4,5-trimethoxyphenyl)-3a,4-dihydro-3H-indeno[1,2-c]pyrazol-2-yl]ethanone is sourced from PubChem (CID 45029129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).