6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one

C21H19ClN2O3 — CID 135653745

IUPAC6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc2oc(=O)c(C)c(C)c2c(O)c1C1=NNC(c2ccccc2Cl)C1
InChIInChI=1S/C21H19ClN2O3/c1-10-8-17-19(11(2)12(3)21(26)27-17)20(25)18(10)16-9-15(23-24-16)13-6-4-5-7-14(13)22/h4-8,15,23,25H,9H2,1-3H3
InChIKeyURDNJPOXCAMFGY-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.52
Rot. Bonds2

About 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one

6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one (PubChem CID 135653745) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one.

Molecular Properties

Compound Name6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
PubChem CID135653745
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
SMILESCc1cc2oc(=O)c(C)c(C)c2c(O)c1C1=NNC(c2ccccc2Cl)C1
InChIInChI=1S/C21H19ClN2O3/c1-10-8-17-19(11(2)12(3)21(26)27-17)20(25)18(10)16-9-15(23-24-16)13-6-4-5-7-14(13)22/h4-8,15,23,25H,9H2,1-3H3
InChIKeyURDNJPOXCAMFGY-UHFFFAOYSA-N
XLogP4.52
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[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
6-[5-(3-fluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one
CID 135649257
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-difluorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-9-hydroxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 135929775
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
5-hydroxy-6-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4,7-dimethylchromen-2-one
CID 135933885
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-[(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
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
3-[5-(2-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
CID 4532763
2-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-4-fluorophenol
CID 2936913
3-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]chromen-2-one
CID 40529928

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
The IUPAC name of 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one (CID 135653745) is 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one.
What is the SMILES notation for 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
The canonical SMILES for 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one is Cc1cc2oc(=O)c(C)c(C)c2c(O)c1C1=NNC(c2ccccc2Cl)C1.
What is the InChIKey of 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
The InChIKey is URDNJPOXCAMFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-10-8-17-19(11(2)12(3)21(26)27-17)20(25)18(10)16-9-15(23-24-16)13-6-4-5-7-14(13)22/h4-8,15,23,25H,9H2,1-3H3.
What are the key properties of 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one?
6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one has a molecular weight of 382.85 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-chlorophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-5-hydroxy-3,4,7-trimethylchromen-2-one is sourced from PubChem (CID 135653745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).