4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole

C24H28N2 — CID 159203396

IUPAC4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole
SMILESC=C(c1ccc(C)c(C)c1)C(C)(C)Cc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C24H28N2/c1-17-12-13-21(14-18(17)2)19(3)24(5,6)15-22-16-26(25-20(22)4)23-10-8-7-9-11-23/h7-14,16H,3,15H2,1-2,4-6H3
InChIKeyZBTAAKPPHISXCG-UHFFFAOYSA-N
MW344.50 g/mol
LogP6.08
Rot. Bonds5

About 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole

4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole (PubChem CID 159203396) has the molecular formula C24H28N2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole
PubChem CID159203396
Molecular FormulaC24H28N2
Molecular Weight344.50 g/mol
Exact Mass344.23
IUPAC Name4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole
SMILESC=C(c1ccc(C)c(C)c1)C(C)(C)Cc1cn(-c2ccccc2)nc1C
InChIInChI=1S/C24H28N2/c1-17-12-13-21(14-18(17)2)19(3)24(5,6)15-22-16-26(25-20(22)4)23-10-8-7-9-11-23/h7-14,16H,3,15H2,1-2,4-6H3
InChIKeyZBTAAKPPHISXCG-UHFFFAOYSA-N
XLogP6.08
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole?
The IUPAC name of 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole (CID 159203396) is 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole.
What is the SMILES notation for 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole?
The canonical SMILES for 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole is C=C(c1ccc(C)c(C)c1)C(C)(C)Cc1cn(-c2ccccc2)nc1C.
What is the InChIKey of 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole?
The InChIKey is ZBTAAKPPHISXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2/c1-17-12-13-21(14-18(17)2)19(3)24(5,6)15-22-16-26(25-20(22)4)23-10-8-7-9-11-23/h7-14,16H,3,15H2,1-2,4-6H3.
What are the key properties of 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole?
4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole has a molecular weight of 344.50 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenyl)-2,2-dimethylbut-3-enyl]-3-methyl-1-phenylpyrazole is sourced from PubChem (CID 159203396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).