(4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one

C26H24Cl2N2O2 — CID 27879217

IUPAC(4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
SMILESCc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)O2
InChIInChI=1S/C26H24Cl2N2O2/c1-15-22-23(17-9-10-18(27)19(28)11-17)24-20(31)12-26(2,3)13-21(24)32-25(22)30(29-15)14-16-7-5-4-6-8-16/h4-11,23H,12-14H2,1-3H3/t23-/m1/s1
InChIKeyPMANJMSGQZFXEO-HSZRJFAPSA-N
MW467.40 g/mol
LogP6.71
Rot. Bonds3

About (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one

(4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one (PubChem CID 27879217) has the molecular formula C26H24Cl2N2O2 and a molecular weight of 467.40 g/mol. Its IUPAC name is (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one.

Molecular Properties

Compound Name(4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
PubChem CID27879217
Molecular FormulaC26H24Cl2N2O2
Molecular Weight467.40 g/mol
Exact Mass466.12
IUPAC Name(4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
SMILESCc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)O2
InChIInChI=1S/C26H24Cl2N2O2/c1-15-22-23(17-9-10-18(27)19(28)11-17)24-20(31)12-26(2,3)13-21(24)32-25(22)30(29-15)14-16-7-5-4-6-8-16/h4-11,23H,12-14H2,1-3H3/t23-/m1/s1
InChIKeyPMANJMSGQZFXEO-HSZRJFAPSA-N
XLogP6.71
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 98174229
benzyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
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CID 12996042
9-(4-chloro-3-phenylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
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CID 90484932
3,3,6,6-tetramethyl-9-(3-methylphenyl)-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 102422546
(4R)-6-amino-1-benzyl-4-(4-chlorophenyl)-3-methyl-4H-pyrano[3,2-d]pyrazole-5-carbonitrile
CID 1112689
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(9R)-13-benzyl-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
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4-(3-methoxyphenyl)-7,7-dimethyl-1-phenyl-3-(trifluoromethyl)-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one
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9-(4-ethylphenyl)-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 1049991

Frequently Asked Questions

What is the IUPAC name of (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
The IUPAC name of (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one (CID 27879217) is (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one.
What is the SMILES notation for (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
The canonical SMILES for (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one is Cc1nn(Cc2ccccc2)c2c1[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)O2.
What is the InChIKey of (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
The InChIKey is PMANJMSGQZFXEO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24Cl2N2O2/c1-15-22-23(17-9-10-18(27)19(28)11-17)24-20(31)12-26(2,3)13-21(24)32-25(22)30(29-15)14-16-7-5-4-6-8-16/h4-11,23H,12-14H2,1-3H3/t23-/m1/s1.
What are the key properties of (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one?
(4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one has a molecular weight of 467.40 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-benzyl-4-(3,4-dichlorophenyl)-3,7,7-trimethyl-6,8-dihydro-4H-chromeno[3,2-d]pyrazol-5-one is sourced from PubChem (CID 27879217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).