(3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one

C29H22N2O — CID 8891605

IUPAC(3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C29H22N2O/c1-19-13-15-21(16-14-19)29-26(18-31(30-29)22-9-3-2-4-10-22)25-17-27(32)24-12-6-8-20-7-5-11-23(25)28(20)24/h2-16,18,25H,17H2,1H3/t25-/m0/s1
InChIKeyQVGKULPMDJBKOW-VWLOTQADSA-N
MW414.51 g/mol
LogP6.72
Rot. Bonds3

About (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one

(3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one (PubChem CID 8891605) has the molecular formula C29H22N2O and a molecular weight of 414.51 g/mol. Its IUPAC name is (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one.

Molecular Properties

Compound Name(3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one
PubChem CID8891605
Molecular FormulaC29H22N2O
Molecular Weight414.51 g/mol
Exact Mass414.17
IUPAC Name(3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(=O)c3cccc4cccc2c34)cc1
InChIInChI=1S/C29H22N2O/c1-19-13-15-21(16-14-19)29-26(18-31(30-29)22-9-3-2-4-10-22)25-17-27(32)24-12-6-8-20-7-5-11-23(25)28(20)24/h2-16,18,25H,17H2,1H3/t25-/m0/s1
InChIKeyQVGKULPMDJBKOW-VWLOTQADSA-N
XLogP6.72
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-quinolin-4-one
CID 102470522
(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3-[2-[(2S)-2-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-4-oxo-1,3-thiazolidin-3-yl]ethyl]-1,3-thiazolidin-4-one
CID 99654858
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243
1-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 3653282
3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]benzoic acid
CID 158065196
2-[3-(4-ethylsulfanylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydro-1H-perimidine
CID 54857529
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
1-[(3S)-5-(4-methylphenyl)-3-(1-phenyl-3-thiophen-3-ylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 95277385
4-[5-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844173
3-[(3S)-5-(4-methoxyphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]benzoic acid
CID 175667401
1-[(3S)-5-(2-hydroxyphenyl)-3-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazol-2-yl]ethanone
CID 136759932
(5S)-5-(1,3-diphenylpyrazol-4-yl)-7-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 40781002

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one?
The IUPAC name of (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one (CID 8891605) is (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one.
What is the SMILES notation for (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one?
The canonical SMILES for (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one is Cc1ccc(-c2nn(-c3ccccc3)cc2[C@H]2CC(=O)c3cccc4cccc2c34)cc1.
What is the InChIKey of (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one?
The InChIKey is QVGKULPMDJBKOW-VWLOTQADSA-N. The full InChI is InChI=1S/C29H22N2O/c1-19-13-15-21(16-14-19)29-26(18-31(30-29)22-9-3-2-4-10-22)25-17-27(32)24-12-6-8-20-7-5-11-23(25)28(20)24/h2-16,18,25H,17H2,1H3/t25-/m0/s1.
What are the key properties of (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one?
(3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one has a molecular weight of 414.51 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-2,3-dihydrophenalen-1-one is sourced from PubChem (CID 8891605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).