1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole

C27H26ClFN2 — CID 17025548

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C27H26ClFN2/c1-16-6-8-21(12-18(16)3)26-20(5)27(22-9-7-17(2)19(4)13-22)31(30-26)15-23-10-11-24(29)14-25(23)28/h6-14H,15H2,1-5H3
InChIKeyGXBFSGXSNAXGDK-UHFFFAOYSA-N
MW432.97 g/mol
LogP7.60
Rot. Bonds4

About 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole

1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole (PubChem CID 17025548) has the molecular formula C27H26ClFN2 and a molecular weight of 432.97 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
PubChem CID17025548
Molecular FormulaC27H26ClFN2
Molecular Weight432.97 g/mol
Exact Mass432.18
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C27H26ClFN2/c1-16-6-8-21(12-18(16)3)26-20(5)27(22-9-7-17(2)19(4)13-22)31(30-26)15-23-10-11-24(29)14-25(23)28/h6-14H,15H2,1-5H3
InChIKeyGXBFSGXSNAXGDK-UHFFFAOYSA-N
XLogP7.60
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.97
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
CID 17025532
1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
CID 19586407
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
CID 19587205
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 19586241
1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole
CID 19587568
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole
CID 17025619
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole
CID 17025024
4-chloro-3,5-bis(3,4-dimethylphenyl)-1-[(4-methylphenyl)methyl]pyrazole
CID 19586978
1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazole
CID 53443819
4-bromo-3,5-bis(3,4-dimethylphenyl)-1-[(2,5-dimethylphenyl)methyl]pyrazole
CID 17025643
3,5-bis(3,4-dimethoxyphenyl)-1-[(3-fluorophenyl)methyl]-4-methylpyrazole
CID 19587323
1-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazole
CID 115569491

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole (CID 17025548) is 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole is Cc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)c(C)c3)c2C)cc1C.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole?
The InChIKey is GXBFSGXSNAXGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN2/c1-16-6-8-21(12-18(16)3)26-20(5)27(22-9-7-17(2)19(4)13-22)31(30-26)15-23-10-11-24(29)14-25(23)28/h6-14H,15H2,1-5H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole?
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole has a molecular weight of 432.97 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole is sourced from PubChem (CID 17025548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).