3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole

C27H26N4O4S — CID 16805041

IUPAC3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESCOc1ccc(C2=NN(S(C)(=O)=O)C(c3cn(-c4ccccc4)nc3-c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C27H26N4O4S/c1-34-22-14-12-19(13-15-22)25-17-26(31(28-25)36(3,32)33)24-18-30(21-9-5-4-6-10-21)29-27(24)20-8-7-11-23(16-20)35-2/h4-16,18,26H,17H2,1-3H3
InChIKeyDNQWJPDAWUUXTQ-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.67
Rot. Bonds7

About 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole

3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (PubChem CID 16805041) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
PubChem CID16805041
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC Name3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
SMILESCOc1ccc(C2=NN(S(C)(=O)=O)C(c3cn(-c4ccccc4)nc3-c3cccc(OC)c3)C2)cc1
InChIInChI=1S/C27H26N4O4S/c1-34-22-14-12-19(13-15-22)25-17-26(31(28-25)36(3,32)33)24-18-30(21-9-5-4-6-10-21)29-27(24)20-8-7-11-23(16-20)35-2/h4-16,18,26H,17H2,1-3H3
InChIKeyDNQWJPDAWUUXTQ-UHFFFAOYSA-N
XLogP4.67
TPSA86.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenyl)-4-[(3S)-2-methylsulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 40920525
4-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-2-ylpyrazole
CID 41062849
4-[(3S)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 40989243
4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 98387660
4-[(3R)-5-(2,4-dimethoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenyl-3-thiophen-3-ylpyrazole
CID 99801629
4-[5-(3,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 119038156
4-[2-(benzenesulfonyl)-5-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]-1,3-diphenylpyrazole
CID 71844160
2-[(3R)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 136718224
2-[(3S)-3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 136718223
2-[3-(1,3-diphenylpyrazol-4-yl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenol
CID 135656488
3-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 71844513
(3R)-3-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 97063965

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The IUPAC name of 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole (CID 16805041) is 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole.
What is the SMILES notation for 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The canonical SMILES for 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is COc1ccc(C2=NN(S(C)(=O)=O)C(c3cn(-c4ccccc4)nc3-c3cccc(OC)c3)C2)cc1.
What is the InChIKey of 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
The InChIKey is DNQWJPDAWUUXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-34-22-14-12-19(13-15-22)25-17-26(31(28-25)36(3,32)33)24-18-30(21-9-5-4-6-10-21)29-27(24)20-8-7-11-23(16-20)35-2/h4-16,18,26H,17H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole?
3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole has a molecular weight of 502.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-4-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole is sourced from PubChem (CID 16805041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).