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

C24H22N2O5 — CID 135933917

IUPAC2-[(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
SMILESCc1cc2oc(=O)c3c(c2c(O)c1C1=NN[C@H](c2ccc4c(c2)OCO4)C1)CCCC3
InChIInChI=1S/C24H22N2O5/c1-12-8-20-22(14-4-2-3-5-15(14)24(28)31-20)23(27)21(12)17-10-16(25-26-17)13-6-7-18-19(9-13)30-11-29-18/h6-9,16,25,27H,2-5,10-11H2,1H3/t16-/m0/s1
InChIKeyJCHCHMVVCHQLIH-INIZCTEOSA-N
MW418.45 g/mol
LogP3.85
Rot. Bonds2

About 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

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 (PubChem CID 135933917) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID135933917
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-[(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
SMILESCc1cc2oc(=O)c3c(c2c(O)c1C1=NN[C@H](c2ccc4c(c2)OCO4)C1)CCCC3
InChIInChI=1S/C24H22N2O5/c1-12-8-20-22(14-4-2-3-5-15(14)24(28)31-20)23(27)21(12)17-10-16(25-26-17)13-6-7-18-19(9-13)30-11-29-18/h6-9,16,25,27H,2-5,10-11H2,1H3/t16-/m0/s1
InChIKeyJCHCHMVVCHQLIH-INIZCTEOSA-N
XLogP3.85
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.85
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

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-[(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
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
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-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135886260
6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
CID 135649257
5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one
CID 135933885
6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
CID 135653745
5-[(5R)-5-(1,3-benzodioxol-5-yl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135676469
3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 53298015
1-hydroxy-3-methyl-2-(pyrrolidin-1-ium-1-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 6920652
(2R)-2-(4-hydroxy-3-methoxyphenyl)-5-methyl-2,3,9,10,11,12-hexahydroisochromeno[3,4-h]chromene-4,8-dione
CID 42507001

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2oc(=O)c3c(c2c(O)c1C1=NN[C@H](c2ccc4c(c2)OCO4)C1)CCCC3.
What is the InChIKey of 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?
The InChIKey is JCHCHMVVCHQLIH-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-12-8-20-22(14-4-2-3-5-15(14)24(28)31-20)23(27)21(12)17-10-16(25-26-17)13-6-7-18-19(9-13)30-11-29-18/h6-9,16,25,27H,2-5,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 418.45 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135933917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).