4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol

C30H31N3O3 — CID 135966067

IUPAC4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol
SMILESCOc1cc2c(cc1OCCN1CCCCC1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIInChI=1S/C30H31N3O3/c1-35-27-18-23-17-26-29(22-7-5-20(6-8-22)21-9-11-24(34)12-10-21)31-32-30(26)25(23)19-28(27)36-16-15-33-13-3-2-4-14-33/h5-12,18-19,34H,2-4,13-17H2,1H3,(H,31,32)
InChIKeyOUIHDYRODZRVIH-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.89
Rot. Bonds7

About 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol

4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol (PubChem CID 135966067) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol.

Molecular Properties

Compound Name4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol
PubChem CID135966067
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol
SMILESCOc1cc2c(cc1OCCN1CCCCC1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2
InChIInChI=1S/C30H31N3O3/c1-35-27-18-23-17-26-29(22-7-5-20(6-8-22)21-9-11-24(34)12-10-21)31-32-30(26)25(23)19-28(27)36-16-15-33-13-3-2-4-14-33/h5-12,18-19,34H,2-4,13-17H2,1H3,(H,31,32)
InChIKeyOUIHDYRODZRVIH-UHFFFAOYSA-N
XLogP5.89
TPSA70.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol?
The IUPAC name of 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol (CID 135966067) is 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol.
What is the SMILES notation for 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol?
The canonical SMILES for 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol is COc1cc2c(cc1OCCN1CCCCC1)-c1[nH]nc(-c3ccc(-c4ccc(O)cc4)cc3)c1C2.
What is the InChIKey of 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol?
The InChIKey is OUIHDYRODZRVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-35-27-18-23-17-26-29(22-7-5-20(6-8-22)21-9-11-24(34)12-10-21)31-32-30(26)25(23)19-28(27)36-16-15-33-13-3-2-4-14-33/h5-12,18-19,34H,2-4,13-17H2,1H3,(H,31,32).
What are the key properties of 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol?
4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol has a molecular weight of 481.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-methoxy-7-(2-piperidin-1-ylethoxy)-1,4-dihydroindeno[2,1-d]pyrazol-3-yl]phenyl]phenol is sourced from PubChem (CID 135966067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).