1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole

C25H22ClFN2 — CID 19586407

IUPAC1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C25H22ClFN2/c1-16-4-8-19(9-5-16)24-18(3)25(20-10-6-17(2)7-11-20)29(28-24)15-21-12-13-22(27)14-23(21)26/h4-14H,15H2,1-3H3
InChIKeyUNSIYMNPGVVYLM-UHFFFAOYSA-N
MW404.92 g/mol
LogP6.98
Rot. Bonds4

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

1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole (PubChem CID 19586407) has the molecular formula C25H22ClFN2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole.

Molecular Properties

Compound Name1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
PubChem CID19586407
Molecular FormulaC25H22ClFN2
Molecular Weight404.92 g/mol
Exact Mass404.15
IUPAC Name1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
SMILESCc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)cc3)c2C)cc1
InChIInChI=1S/C25H22ClFN2/c1-16-4-8-19(9-5-16)24-18(3)25(20-10-6-17(2)7-11-20)29(28-24)15-21-12-13-22(27)14-23(21)26/h4-14H,15H2,1-3H3
InChIKeyUNSIYMNPGVVYLM-UHFFFAOYSA-N
XLogP6.98
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.92
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
CID 17025548
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole
CID 17025619
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-methoxyphenyl)pyrazole
CID 17025024
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
CID 17025532
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
CID 19586241
1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazole
CID 53443819
2-[(2-chloro-4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-7-(trifluoromethyl)indazole
CID 67021311
1-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethylbenzimidazole
CID 115569491
4-chloro-1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586275
3,5-bis(3,4-dimethylphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole
CID 17025558
1,3,5-tris(4-fluorophenyl)-4-methylpyrazole
CID 19587590

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole?
The IUPAC name of 1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole (CID 19586407) is 1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole.
What is the SMILES notation for 1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole?
The canonical SMILES for 1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole is Cc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(C)cc3)c2C)cc1.
What is the InChIKey of 1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole?
The InChIKey is UNSIYMNPGVVYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN2/c1-16-4-8-19(9-5-16)24-18(3)25(20-10-6-17(2)7-11-20)29(28-24)15-21-12-13-22(27)14-23(21)26/h4-14H,15H2,1-3H3.
What are the key properties of 1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole?
1-[(2-chloro-4-fluorophenyl)methyl]-4-methyl-3,5-bis(4-methylphenyl)pyrazole has a molecular weight of 404.92 g/mol, XLogP of 6.98, 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]-4-methyl-3,5-bis(4-methylphenyl)pyrazole is sourced from PubChem (CID 19586407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).