(8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one

C27H25N3O3 — CID 41003051

IUPAC(8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
SMILESCOc1ccc(-c2c(C)nn3c4c(cnc23)C(=O)C[C@H](/C=C/c2ccccc2)C4)cc1OC
InChIInChI=1S/C27H25N3O3/c1-17-26(20-11-12-24(32-2)25(15-20)33-3)27-28-16-21-22(30(27)29-17)13-19(14-23(21)31)10-9-18-7-5-4-6-8-18/h4-12,15-16,19H,13-14H2,1-3H3/b10-9+/t19-/m1/s1
InChIKeyPJRXAJNPOJWVBX-JBVUFVISSA-N
MW439.52 g/mol
LogP5.18
Rot. Bonds5

About (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one

(8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one (PubChem CID 41003051) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one.

Molecular Properties

Compound Name(8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
PubChem CID41003051
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name(8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
SMILESCOc1ccc(-c2c(C)nn3c4c(cnc23)C(=O)C[C@H](/C=C/c2ccccc2)C4)cc1OC
InChIInChI=1S/C27H25N3O3/c1-17-26(20-11-12-24(32-2)25(15-20)33-3)27-28-16-21-22(30(27)29-17)13-19(14-23(21)31)10-9-18-7-5-4-6-8-18/h4-12,15-16,19H,13-14H2,1-3H3/b10-9+/t19-/m1/s1
InChIKeyPJRXAJNPOJWVBX-JBVUFVISSA-N
XLogP5.18
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8R)-3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 41003049
3-(4-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 17121537
(8R)-3-(2-methoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182792
3-(3-chlorophenyl)-2-(methoxymethyl)-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17198631
3-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8-phenyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17198644
3-(4-chlorophenyl)-8-(2-methoxyphenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 4970099
(8S)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-3-(4-methoxyphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 42581218
(8S)-3-(4-fluorophenyl)-2-methyl-8-(4-methylphenyl)-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 40769140
3-(4-chlorophenyl)-8-(3,5-difluorophenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one
CID 17079206
8-(3,4-dimethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylic acid
CID 90183224
methyl 8-(3,4-dimethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17147947
1-[8-(3,4-dimethoxyphenyl)-4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl]ethanone
CID 17067599

Frequently Asked Questions

What is the IUPAC name of (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The IUPAC name of (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one (CID 41003051) is (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one.
What is the SMILES notation for (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The canonical SMILES for (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one is COc1ccc(-c2c(C)nn3c4c(cnc23)C(=O)C[C@H](/C=C/c2ccccc2)C4)cc1OC.
What is the InChIKey of (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
The InChIKey is PJRXAJNPOJWVBX-JBVUFVISSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-17-26(20-11-12-24(32-2)25(15-20)33-3)27-28-16-21-22(30(27)29-17)13-19(14-23(21)31)10-9-18-7-5-4-6-8-18/h4-12,15-16,19H,13-14H2,1-3H3/b10-9+/t19-/m1/s1.
What are the key properties of (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one?
(8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one has a molecular weight of 439.52 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-3-(3,4-dimethoxyphenyl)-2-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydro-7H-pyrazolo[1,5-a]quinazolin-6-one is sourced from PubChem (CID 41003051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).