3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol

C21H26N2O7 — CID 11281529

IUPAC3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
SMILESCOc1cc(C2=NNC(c3cc(OC)c(OC)c(OC)c3)C2O)cc(OC)c1OC
InChIInChI=1S/C21H26N2O7/c1-25-13-7-11(8-14(26-2)20(13)29-5)17-19(24)18(23-22-17)12-9-15(27-3)21(30-6)16(10-12)28-4/h7-10,17,19,22,24H,1-6H3
InChIKeyRGVZPXBMAGNCEB-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.15
Rot. Bonds8

About 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol

3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol (PubChem CID 11281529) has the molecular formula C21H26N2O7 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol.

Molecular Properties

Compound Name3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
PubChem CID11281529
Molecular FormulaC21H26N2O7
Molecular Weight418.45 g/mol
Exact Mass418.17
IUPAC Name3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
SMILESCOc1cc(C2=NNC(c3cc(OC)c(OC)c(OC)c3)C2O)cc(OC)c1OC
InChIInChI=1S/C21H26N2O7/c1-25-13-7-11(8-14(26-2)20(13)29-5)17-19(24)18(23-22-17)12-9-15(27-3)21(30-6)16(10-12)28-4/h7-10,17,19,22,24H,1-6H3
InChIKeyRGVZPXBMAGNCEB-UHFFFAOYSA-N
XLogP2.15
TPSA100.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol?
The IUPAC name of 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol (CID 11281529) is 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol.
What is the SMILES notation for 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol?
The canonical SMILES for 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol is COc1cc(C2=NNC(c3cc(OC)c(OC)c(OC)c3)C2O)cc(OC)c1OC.
What is the InChIKey of 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol?
The InChIKey is RGVZPXBMAGNCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O7/c1-25-13-7-11(8-14(26-2)20(13)29-5)17-19(24)18(23-22-17)12-9-15(27-3)21(30-6)16(10-12)28-4/h7-10,17,19,22,24H,1-6H3.
What are the key properties of 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol?
3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol has a molecular weight of 418.45 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol is sourced from PubChem (CID 11281529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).