5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole

C37H50N2 — CID 139644641

IUPAC5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole
SMILESCC(C)(C)CC(C)(C)c1ccc(C2C=C(c3ccccc3)NN2c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H50N2/c1-34(2,3)25-36(7,8)29-18-16-28(17-19-29)33-24-32(27-14-12-11-13-15-27)38-39(33)31-22-20-30(21-23-31)37(9,10)26-35(4,5)6/h11-24,33,38H,25-26H2,1-10H3
InChIKeyKKBBMJZWHFNMTO-UHFFFAOYSA-N
MW522.82 g/mol
LogP10.22
Rot. Bonds7

About 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole

5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole (PubChem CID 139644641) has the molecular formula C37H50N2 and a molecular weight of 522.82 g/mol. Its IUPAC name is 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole.

Molecular Properties

Compound Name5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole
PubChem CID139644641
Molecular FormulaC37H50N2
Molecular Weight522.82 g/mol
Exact Mass522.40
IUPAC Name5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole
SMILESCC(C)(C)CC(C)(C)c1ccc(C2C=C(c3ccccc3)NN2c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1
InChIInChI=1S/C37H50N2/c1-34(2,3)25-36(7,8)29-18-16-28(17-19-29)33-24-32(27-14-12-11-13-15-27)38-39(33)31-22-20-30(21-23-31)37(9,10)26-35(4,5)6/h11-24,33,38H,25-26H2,1-10H3
InChIKeyKKBBMJZWHFNMTO-UHFFFAOYSA-N
XLogP10.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 510.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole
CID 139644646
4-[3-(4-methoxyphenyl)-5-phenyl-1,3-dihydropyrazol-2-yl]benzoic acid
CID 50888067
2-[4-(2,3-diphenyl-1,3-dihydropyrazol-5-yl)phenyl]ethynyl-trimethylsilane
CID 67498638
3-methyl-2,5-diphenyl-1,3-dihydropyrazole
CID 70538534
CID 158792811
CID 158792811
methanamine;methane;2,4,4-trimethylpentan-2-ylbenzene
CID 144516441
1,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]benzene
CID 140720974
2-(4-tert-butylphenyl)-3-phenyl-1,3-dihydropyrazole
CID 150273975
4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine
CID 117436802
phenyl-[4-(2,4,4-trimethylpentan-2-yl)phenyl]methanone
CID 138525815
3-[4-(2,4,4-trimethylpentan-2-yl)phenyl]pyrrolidine
CID 117403115
N-phenyl-1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]piperidine-4-carboxamide
CID 172634540

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole?
The IUPAC name of 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole (CID 139644641) is 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole.
What is the SMILES notation for 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole?
The canonical SMILES for 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole is CC(C)(C)CC(C)(C)c1ccc(C2C=C(c3ccccc3)NN2c2ccc(C(C)(C)CC(C)(C)C)cc2)cc1.
What is the InChIKey of 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole?
The InChIKey is KKBBMJZWHFNMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N2/c1-34(2,3)25-36(7,8)29-18-16-28(17-19-29)33-24-32(27-14-12-11-13-15-27)38-39(33)31-22-20-30(21-23-31)37(9,10)26-35(4,5)6/h11-24,33,38H,25-26H2,1-10H3.
What are the key properties of 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole?
5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole has a molecular weight of 522.82 g/mol, XLogP of 10.22, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-2,3-bis[4-(2,4,4-trimethylpentan-2-yl)phenyl]-1,3-dihydropyrazole is sourced from PubChem (CID 139644641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).