(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone

C29H24N2O2 — CID 15197840

IUPAC(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
SMILESCOc1ccc(C(=O)[C@@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C29H24N2O2/c1-33-25-19-17-23(18-20-25)29(32)26-27(21-11-5-2-6-12-21)30-31(24-15-9-4-10-16-24)28(26)22-13-7-3-8-14-22/h2-20,26,28H,1H3/t26-,28+/m1/s1
InChIKeyWXIKTIITZYYTSB-IAPPQJPRSA-N
MW432.52 g/mol
LogP6.16
Rot. Bonds6

About (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone

(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone (PubChem CID 15197840) has the molecular formula C29H24N2O2 and a molecular weight of 432.52 g/mol. Its IUPAC name is (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
PubChem CID15197840
Molecular FormulaC29H24N2O2
Molecular Weight432.52 g/mol
Exact Mass432.18
IUPAC Name(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone
SMILESCOc1ccc(C(=O)[C@@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C29H24N2O2/c1-33-25-19-17-23(18-20-25)29(32)26-27(21-11-5-2-6-12-21)30-31(24-15-9-4-10-16-24)28(26)22-13-7-3-8-14-22/h2-20,26,28H,1H3/t26-,28+/m1/s1
InChIKeyWXIKTIITZYYTSB-IAPPQJPRSA-N
XLogP6.16
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R,4S)-3-(4-methoxyphenyl)-2,5-diphenyl-3,4-dihydropyrazole-4-carboxylate
CID 23261584
[5-(4-methoxyphenyl)-2,3-diphenyl-3,4-dihydropyrazol-4-yl]-[5-(4-methoxyphenyl)-4-methyl-2,3-diphenyl-3H-pyrazol-4-yl]methanone
CID 11125352
(4-methoxyphenyl)-[(2R,3R)-1-methyl-3-phenylaziridin-2-yl]methanone
CID 6562474
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (3R,4S)-3,5-bis(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole-4-carboxylate
CID 101030746
[(4R,5R)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 7371850
dimethyl (3R,4R)-2,5-diphenyl-3,4-dihydropyrazole-3,4-dicarboxylate
CID 7071906
[4-[(3aS,6aR)-3-(4-methoxyphenyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]phenyl] acetate
CID 98451615
[(3R,4S)-5-(4-chlorophenyl)-3-(4-methylbenzoyl)-2-phenyl-3,4-dihydropyrazol-4-yl]-phenylmethanone
CID 10814531
(E)-3-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 7349365
(3aS,6aR)-5-(3-chlorophenyl)-3-(4-methoxyphenyl)-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 98199275
2-[(2S,3R)-2-(4-methoxybenzoyl)-3-phenylaziridin-1-yl]isoindole-1,3-dione
CID 134927133
(3S,3aR,7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-5-methyl-2-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridine
CID 177405322

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone?
The IUPAC name of (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone (CID 15197840) is (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone is COc1ccc(C(=O)[C@@H]2C(c3ccccc3)=NN(c3ccccc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone?
The InChIKey is WXIKTIITZYYTSB-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H24N2O2/c1-33-25-19-17-23(18-20-25)29(32)26-27(21-11-5-2-6-12-21)30-31(24-15-9-4-10-16-24)28(26)22-13-7-3-8-14-22/h2-20,26,28H,1H3/t26-,28+/m1/s1.
What are the key properties of (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone?
(4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone has a molecular weight of 432.52 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[(3R,4S)-2,3,5-triphenyl-3,4-dihydropyrazol-4-yl]methanone is sourced from PubChem (CID 15197840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).