2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole

C32H28N2 — CID 67499278

IUPAC2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
SMILESCC(C)c1ccc(C2CC(c3ccc(C#Cc4ccccc4)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C32H28N2/c1-24(2)27-19-21-29(22-20-27)32-23-31(33-34(32)30-11-7-4-8-12-30)28-17-15-26(16-18-28)14-13-25-9-5-3-6-10-25/h3-12,15-22,24,32H,23H2,1-2H3
InChIKeyCXRHTJKUBHUTOR-UHFFFAOYSA-N
MW440.59 g/mol
LogP7.57
Rot. Bonds4

About 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole

2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole (PubChem CID 67499278) has the molecular formula C32H28N2 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
PubChem CID67499278
Molecular FormulaC32H28N2
Molecular Weight440.59 g/mol
Exact Mass440.23
IUPAC Name2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
SMILESCC(C)c1ccc(C2CC(c3ccc(C#Cc4ccccc4)cc3)=NN2c2ccccc2)cc1
InChIInChI=1S/C32H28N2/c1-24(2)27-19-21-29(22-20-27)32-23-31(33-34(32)30-11-7-4-8-12-30)28-17-15-26(16-18-28)14-13-25-9-5-3-6-10-25/h3-12,15-22,24,32H,23H2,1-2H3
InChIKeyCXRHTJKUBHUTOR-UHFFFAOYSA-N
XLogP7.57
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.59
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-5-(4-bromophenyl)-2-phenyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
CID 7290397
(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
4-[5-(4-hydroxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenol
CID 166624752
5-[4-[2-(4-chlorophenyl)ethynyl]phenyl]-2-(4-nitrophenyl)-3-phenyl-3,4-dihydropyrazole
CID 67499287
(3R)-5-(4-bromophenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7277369
3,5-bis(4-methylsulfonylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 71408472
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-N,N-dimethylaniline
CID 2729182
5-(4-methoxyphenyl)-3-naphthalen-2-yl-2-phenyl-3,4-dihydropyrazole
CID 71525008
4-[5-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
CID 176837167
1-[4-[(3R)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-N-[(1S)-1-phenylethyl]methanimine
CID 40877279
N-[4-[(3S)-5-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]phenyl]acetamide
CID 40539104

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole?
The IUPAC name of 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole (CID 67499278) is 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole?
The canonical SMILES for 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole is CC(C)c1ccc(C2CC(c3ccc(C#Cc4ccccc4)cc3)=NN2c2ccccc2)cc1.
What is the InChIKey of 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole?
The InChIKey is CXRHTJKUBHUTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2/c1-24(2)27-19-21-29(22-20-27)32-23-31(33-34(32)30-11-7-4-8-12-30)28-17-15-26(16-18-28)14-13-25-9-5-3-6-10-25/h3-12,15-22,24,32H,23H2,1-2H3.
What are the key properties of 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole?
2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole has a molecular weight of 440.59 g/mol, XLogP of 7.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[4-(2-phenylethynyl)phenyl]-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 67499278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).