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

C22H13BrClF3N2 — CID 17025619

IUPAC4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole
SMILESFc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(F)cc3)c2Br)cc1
InChIInChI=1S/C22H13BrClF3N2/c23-20-21(13-1-6-16(25)7-2-13)28-29(12-15-5-10-18(27)11-19(15)24)22(20)14-3-8-17(26)9-4-14/h1-11H,12H2
InChIKeyHWWROTCNPIUFSW-UHFFFAOYSA-N
MW477.71 g/mol
LogP7.10
Rot. Bonds4

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

4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole (PubChem CID 17025619) has the molecular formula C22H13BrClF3N2 and a molecular weight of 477.71 g/mol. Its IUPAC name is 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole
PubChem CID17025619
Molecular FormulaC22H13BrClF3N2
Molecular Weight477.71 g/mol
Exact Mass475.99
IUPAC Name4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole
SMILESFc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(F)cc3)c2Br)cc1
InChIInChI=1S/C22H13BrClF3N2/c23-20-21(13-1-6-16(25)7-2-13)28-29(12-15-5-10-18(27)11-19(15)24)22(20)14-3-8-17(26)9-4-14/h1-11H,12H2
InChIKeyHWWROTCNPIUFSW-UHFFFAOYSA-N
XLogP7.10
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.71
LogP ≤ 57.10
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(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]-4-methyl-3,5-bis(4-methylphenyl)pyrazole
CID 19586407
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)-4-methylpyrazole
CID 17025548
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-[(2,5-dimethylphenyl)methyl]-3,5-bis(4-fluorophenyl)-4-methylpyrazole
CID 19587568
1-benzyl-4-bromo-3,5-bis(4-methoxyphenyl)pyrazole
CID 19586324
4-bromo-1-[(4-methoxyphenyl)methyl]-3,5-bis(4-methylphenyl)pyrazole
CID 19586803
4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine
CID 90240870
4-chloro-3,5-bis(4-fluorophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 19586843

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole?
The IUPAC name of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole (CID 17025619) is 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole.
What is the SMILES notation for 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole?
The canonical SMILES for 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole is Fc1ccc(-c2nn(Cc3ccc(F)cc3Cl)c(-c3ccc(F)cc3)c2Br)cc1.
What is the InChIKey of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole?
The InChIKey is HWWROTCNPIUFSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClF3N2/c23-20-21(13-1-6-16(25)7-2-13)28-29(12-15-5-10-18(27)11-19(15)24)22(20)14-3-8-17(26)9-4-14/h1-11H,12H2.
What are the key properties of 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole?
4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole has a molecular weight of 477.71 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2-chloro-4-fluorophenyl)methyl]-3,5-bis(4-fluorophenyl)pyrazole is sourced from PubChem (CID 17025619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).