2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C25H26N2O5 — CID 135629353

IUPAC2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOc1ccc(C2CC(c3c(C)cc4oc(=O)c5c(c4c3O)CCCC5)=NN2)cc1OC
InChIInChI=1S/C25H26N2O5/c1-13-10-21-23(15-6-4-5-7-16(15)25(29)32-21)24(28)22(13)18-12-17(26-27-18)14-8-9-19(30-2)20(11-14)31-3/h8-11,17,26,28H,4-7,12H2,1-3H3
InChIKeyVNIHIWUSUPKLNZ-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.14
Rot. Bonds4

About 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 135629353) has the molecular formula C25H26N2O5 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
PubChem CID135629353
Molecular FormulaC25H26N2O5
Molecular Weight434.49 g/mol
Exact Mass434.18
IUPAC Name2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
SMILESCOc1ccc(C2CC(c3c(C)cc4oc(=O)c5c(c4c3O)CCCC5)=NN2)cc1OC
InChIInChI=1S/C25H26N2O5/c1-13-10-21-23(15-6-4-5-7-16(15)25(29)32-21)24(28)22(13)18-12-17(26-27-18)14-8-9-19(30-2)20(11-14)31-3/h8-11,17,26,28H,4-7,12H2,1-3H3
InChIKeyVNIHIWUSUPKLNZ-UHFFFAOYSA-N
XLogP4.14
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 135933917
8-[(5S)-5-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135952399
8-[(5R)-5-(2,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135886260
8-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135933889
8-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135649272
8-[(5R)-5-(2,5-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135929775
5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one
CID 135933885
6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
CID 135649257
4-(3,4-dimethoxyphenyl)-8-methyl-3,11-dioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,13(17)-tetraene-6,12-dione
CID 42648654
(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
CID 42507001
6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
CID 135653745
5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136718239

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The IUPAC name of 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 135629353) is 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.
What is the SMILES notation for 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The canonical SMILES for 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is COc1ccc(C2CC(c3c(C)cc4oc(=O)c5c(c4c3O)CCCC5)=NN2)cc1OC.
What is the InChIKey of 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
The InChIKey is VNIHIWUSUPKLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5/c1-13-10-21-23(15-6-4-5-7-16(15)25(29)32-21)24(28)22(13)18-12-17(26-27-18)14-8-9-19(30-2)20(11-14)31-3/h8-11,17,26,28H,4-7,12H2,1-3H3.
What are the key properties of 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?
2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 434.49 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-hydroxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 135629353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).