4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole

C22H16ClF3N2 — CID 141446139

IUPAC4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(-c2c(F)cc(C#CC3CC3)cc2F)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C22H16ClF3N2/c1-12-20(16-8-7-15(24)11-17(16)23)22(28(2)27-12)21-18(25)9-14(10-19(21)26)6-5-13-3-4-13/h7-11,13H,3-4H2,1-2H3
InChIKeySTCJLMBRLUFHHY-UHFFFAOYSA-N
MW400.83 g/mol
LogP5.89
Rot. Bonds2

About 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole

4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole (PubChem CID 141446139) has the molecular formula C22H16ClF3N2 and a molecular weight of 400.83 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole
PubChem CID141446139
Molecular FormulaC22H16ClF3N2
Molecular Weight400.83 g/mol
Exact Mass400.10
IUPAC Name4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole
SMILESCc1nn(C)c(-c2c(F)cc(C#CC3CC3)cc2F)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C22H16ClF3N2/c1-12-20(16-8-7-15(24)11-17(16)23)22(28(2)27-12)21-18(25)9-14(10-19(21)26)6-5-13-3-4-13/h7-11,13H,3-4H2,1-2H3
InChIKeySTCJLMBRLUFHHY-UHFFFAOYSA-N
XLogP5.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.83
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[bromo-(2,4-difluorophenyl)methyl]-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole
CID 66765584
4-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]morpholine
CID 140655061
5-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazole-4-carboxylic acid
CID 66614030
4-(2-chloro-4-fluorophenyl)-5-(2-chlorophenoxy)-1,3-dimethylpyrazole
CID 141279737
4-(2-chloro-4-fluorophenyl)-5-(4-chlorophenyl)-1-methylpyrazol-3-amine
CID 66880474
5-(2-chloro-4-fluorophenyl)-N-(2,4-dichlorophenyl)-1,3-dimethylpyrazol-4-amine
CID 66614296
1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-5,7-difluorobenzimidazole
CID 137458561
1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]benzimidazole-5-carbonitrile
CID 137458422
4-(2,6-difluoro-4-methoxyphenyl)-5-(2,4-difluorophenyl)-1,3-dimethylpyrazole
CID 91492150
1-[4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-yl]-7-methoxybenzimidazole
CID 137458585
(2-chloro-4-fluorophenyl)-[5-(2,6-difluorophenyl)-1,3-dimethylpyrazol-4-yl]methanol
CID 141429995
N-(2-bromo-6-methylphenyl)-4-(2-chloro-4-fluorophenyl)-1,3-dimethylpyrazol-5-amine
CID 66612593

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole (CID 141446139) is 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole is Cc1nn(C)c(-c2c(F)cc(C#CC3CC3)cc2F)c1-c1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole?
The InChIKey is STCJLMBRLUFHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N2/c1-12-20(16-8-7-15(24)11-17(16)23)22(28(2)27-12)21-18(25)9-14(10-19(21)26)6-5-13-3-4-13/h7-11,13H,3-4H2,1-2H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole?
4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole has a molecular weight of 400.83 g/mol, XLogP of 5.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-5-[4-(2-cyclopropylethynyl)-2,6-difluorophenyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 141446139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).