3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole

C35H38N2O2 — CID 166809871

IUPAC3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole
SMILESCC(C)(C)OCC(C)(C)Oc1ccc(C2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C35H38N2O2/c1-34(2,3)38-25-35(4,5)39-31-22-20-29(21-23-31)33-24-32(36-37(33)30-14-10-7-11-15-30)28-18-16-27(17-19-28)26-12-8-6-9-13-26/h6-23,33H,24-25H2,1-5H3
InChIKeyBFEBGWICEQYYLY-UHFFFAOYSA-N
MW518.70 g/mol
LogP8.68
Rot. Bonds8

About 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole

3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole (PubChem CID 166809871) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole
PubChem CID166809871
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC Name3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole
SMILESCC(C)(C)OCC(C)(C)Oc1ccc(C2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C35H38N2O2/c1-34(2,3)38-25-35(4,5)39-31-22-20-29(21-23-31)33-24-32(36-37(33)30-14-10-7-11-15-30)28-18-16-27(17-19-28)26-12-8-6-9-13-26/h6-23,33H,24-25H2,1-5H3
InChIKeyBFEBGWICEQYYLY-UHFFFAOYSA-N
XLogP8.68
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
CID 176837167
2,3-diphenyl-5-(4-phenylmethoxyphenyl)-3,4-dihydropyrazole
CID 50886955
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
5-(4-methoxyphenyl)-3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole
CID 71525008
[4-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenyl] acetate
CID 7065243
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
4-[4-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridine
CID 98593755
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
N,N-dimethyl-4-[2-phenyl-5-[4-[[2,4,5-tris[[4-[3-[4-(dimethylamino)phenyl]-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]methoxy]phenyl]-3,4-dihydropyrazol-3-yl]aniline
CID 42645863
(3S)-3-(3,4-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7380769
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole?
The IUPAC name of 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole (CID 166809871) is 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole is CC(C)(C)OCC(C)(C)Oc1ccc(C2CC(c3ccc(-c4ccccc4)cc3)=NN2c2ccccc2)cc1.
What is the InChIKey of 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole?
The InChIKey is BFEBGWICEQYYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O2/c1-34(2,3)38-25-35(4,5)39-31-22-20-29(21-23-31)33-24-32(36-37(33)30-14-10-7-11-15-30)28-18-16-27(17-19-28)26-12-8-6-9-13-26/h6-23,33H,24-25H2,1-5H3.
What are the key properties of 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole?
3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole has a molecular weight of 518.70 g/mol, XLogP of 8.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]propan-2-yl]oxyphenyl]-2-phenyl-5-(4-phenylphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 166809871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).