4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole

C28H27ClN2 — CID 19586992

IUPAC4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C28H27ClN2/c1-6-22-9-11-23(12-10-22)17-31-28(25-14-8-19(3)21(5)16-25)26(29)27(30-31)24-13-7-18(2)20(4)15-24/h6-16H,1,17H2,2-5H3
InChIKeyYPHUOBHQZHXOEI-UHFFFAOYSA-N
MW426.99 g/mol
LogP7.80
Rot. Bonds5

About 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole

4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole (PubChem CID 19586992) has the molecular formula C28H27ClN2 and a molecular weight of 426.99 g/mol. Its IUPAC name is 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole
PubChem CID19586992
Molecular FormulaC28H27ClN2
Molecular Weight426.99 g/mol
Exact Mass426.19
IUPAC Name4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole
SMILESC=Cc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C28H27ClN2/c1-6-22-9-11-23(12-10-22)17-31-28(25-14-8-19(3)21(5)16-25)26(29)27(30-31)24-13-7-18(2)20(4)15-24/h6-16H,1,17H2,2-5H3
InChIKeyYPHUOBHQZHXOEI-UHFFFAOYSA-N
XLogP7.80
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole?
The IUPAC name of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole (CID 19586992) is 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole?
The canonical SMILES for 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole is C=Cc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole?
The InChIKey is YPHUOBHQZHXOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2/c1-6-22-9-11-23(12-10-22)17-31-28(25-14-8-19(3)21(5)16-25)26(29)27(30-31)24-13-7-18(2)20(4)15-24/h6-16H,1,17H2,2-5H3.
What are the key properties of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole?
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole has a molecular weight of 426.99 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-ethenylphenyl)methyl]pyrazole is sourced from PubChem (CID 19586992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).