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

C25H22F2N2 — CID 19587568

IUPAC1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole
SMILESCc1ccc(C)c(Cn2nc(-c3ccc(F)cc3)c(C)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H22F2N2/c1-16-4-5-17(2)21(14-16)15-29-25(20-8-12-23(27)13-9-20)18(3)24(28-29)19-6-10-22(26)11-7-19/h4-14H,15H2,1-3H3
InChIKeyXTCOVCGQXRAYGX-UHFFFAOYSA-N
MW388.46 g/mol
LogP6.47
Rot. Bonds4

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

1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole (PubChem CID 19587568) has the molecular formula C25H22F2N2 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole
PubChem CID19587568
Molecular FormulaC25H22F2N2
Molecular Weight388.46 g/mol
Exact Mass388.18
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole
SMILESCc1ccc(C)c(Cn2nc(-c3ccc(F)cc3)c(C)c2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H22F2N2/c1-16-4-5-17(2)21(14-16)15-29-25(20-8-12-23(27)13-9-20)18(3)24(28-29)19-6-10-22(26)11-7-19/h4-14H,15H2,1-3H3
InChIKeyXTCOVCGQXRAYGX-UHFFFAOYSA-N
XLogP6.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.46
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole (CID 19587568) is 1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole is Cc1ccc(C)c(Cn2nc(-c3ccc(F)cc3)c(C)c2-c2ccc(F)cc2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole?
The InChIKey is XTCOVCGQXRAYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2/c1-16-4-5-17(2)21(14-16)15-29-25(20-8-12-23(27)13-9-20)18(3)24(28-29)19-6-10-22(26)11-7-19/h4-14H,15H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole?
1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole has a molecular weight of 388.46 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole is sourced from PubChem (CID 19587568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).