3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole

C29H34N2 — CID 139644646

IUPAC3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole
SMILESCCCCc1ccc(C2C=C(c3ccccc3)NN2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H34N2/c1-5-6-10-22-13-15-24(16-14-22)28-21-27(23-11-8-7-9-12-23)30-31(28)26-19-17-25(18-20-26)29(2,3)4/h7-9,11-21,28,30H,5-6,10H2,1-4H3
InChIKeyZJTJBCQLQIOJKS-UHFFFAOYSA-N
MW410.61 g/mol
LogP7.43
Rot. Bonds6

About 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole

3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole (PubChem CID 139644646) has the molecular formula C29H34N2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole.

Molecular Properties

Compound Name3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole
PubChem CID139644646
Molecular FormulaC29H34N2
Molecular Weight410.61 g/mol
Exact Mass410.27
IUPAC Name3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole
SMILESCCCCc1ccc(C2C=C(c3ccccc3)NN2c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C29H34N2/c1-5-6-10-22-13-15-24(16-14-22)28-21-27(23-11-8-7-9-12-23)30-31(28)26-19-17-25(18-20-26)29(2,3)4/h7-9,11-21,28,30H,5-6,10H2,1-4H3
InChIKeyZJTJBCQLQIOJKS-UHFFFAOYSA-N
XLogP7.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.61
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole?
The IUPAC name of 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole (CID 139644646) is 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole.
What is the SMILES notation for 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole?
The canonical SMILES for 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole is CCCCc1ccc(C2C=C(c3ccccc3)NN2c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole?
The InChIKey is ZJTJBCQLQIOJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2/c1-5-6-10-22-13-15-24(16-14-22)28-21-27(23-11-8-7-9-12-23)30-31(28)26-19-17-25(18-20-26)29(2,3)4/h7-9,11-21,28,30H,5-6,10H2,1-4H3.
What are the key properties of 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole?
3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole has a molecular weight of 410.61 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-2-(4-tert-butylphenyl)-5-phenyl-1,3-dihydropyrazole is sourced from PubChem (CID 139644646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).