1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole

C23H16ClF3N2O — CID 66881156

IUPAC1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c(Cl)c2-c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C23H16ClF3N2O/c1-30-17-9-7-15(8-10-17)22-21(20-18(26)11-16(25)12-19(20)27)23(24)29(28-22)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyWRCANNNDUDZDOG-UHFFFAOYSA-N
MW428.84 g/mol
LogP6.34
Rot. Bonds5

About 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole

1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole (PubChem CID 66881156) has the molecular formula C23H16ClF3N2O and a molecular weight of 428.84 g/mol. Its IUPAC name is 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole
PubChem CID66881156
Molecular FormulaC23H16ClF3N2O
Molecular Weight428.84 g/mol
Exact Mass428.09
IUPAC Name1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole
SMILESCOc1ccc(-c2nn(Cc3ccccc3)c(Cl)c2-c2c(F)cc(F)cc2F)cc1
InChIInChI=1S/C23H16ClF3N2O/c1-30-17-9-7-15(8-10-17)22-21(20-18(26)11-16(25)12-19(20)27)23(24)29(28-22)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyWRCANNNDUDZDOG-UHFFFAOYSA-N
XLogP6.34
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.84
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole?
The IUPAC name of 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole (CID 66881156) is 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole.
What is the SMILES notation for 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole?
The canonical SMILES for 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole is COc1ccc(-c2nn(Cc3ccccc3)c(Cl)c2-c2c(F)cc(F)cc2F)cc1.
What is the InChIKey of 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole?
The InChIKey is WRCANNNDUDZDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O/c1-30-17-9-7-15(8-10-17)22-21(20-18(26)11-16(25)12-19(20)27)23(24)29(28-22)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3.
What are the key properties of 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole?
1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole has a molecular weight of 428.84 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-3-(4-methoxyphenyl)-4-(2,4,6-trifluorophenyl)pyrazole is sourced from PubChem (CID 66881156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).