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

C27H27ClN2 — CID 19586978

IUPAC4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole
SMILESCc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H27ClN2/c1-17-6-10-22(11-7-17)16-30-27(24-13-9-19(3)21(5)15-24)25(28)26(29-30)23-12-8-18(2)20(4)14-23/h6-15H,16H2,1-5H3
InChIKeyYWTBLLBNDIRHIR-UHFFFAOYSA-N
MW414.98 g/mol
LogP7.46
Rot. Bonds4

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

4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole (PubChem CID 19586978) has the molecular formula C27H27ClN2 and a molecular weight of 414.98 g/mol. Its IUPAC name is 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole.

Molecular Properties

Compound Name4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole
PubChem CID19586978
Molecular FormulaC27H27ClN2
Molecular Weight414.98 g/mol
Exact Mass414.19
IUPAC Name4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole
SMILESCc1ccc(Cn2nc(-c3ccc(C)c(C)c3)c(Cl)c2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C27H27ClN2/c1-17-6-10-22(11-7-17)16-30-27(24-13-9-19(3)21(5)15-24)25(28)26(29-30)23-12-8-18(2)20(4)14-23/h6-15H,16H2,1-5H3
InChIKeyYWTBLLBNDIRHIR-UHFFFAOYSA-N
XLogP7.46
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.98
LogP ≤ 57.46
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-methylphenyl)methyl]pyrazole?
The IUPAC name of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole (CID 19586978) is 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole.
What is the SMILES notation for 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole?
The canonical SMILES for 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole is 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-methylphenyl)methyl]pyrazole?
The InChIKey is YWTBLLBNDIRHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2/c1-17-6-10-22(11-7-17)16-30-27(24-13-9-19(3)21(5)15-24)25(28)26(29-30)23-12-8-18(2)20(4)14-23/h6-15H,16H2,1-5H3.
What are the key properties of 4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole?
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole has a molecular weight of 414.98 g/mol, XLogP of 7.46, 4 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-methylphenyl)methyl]pyrazole is sourced from PubChem (CID 19586978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).