1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid

C21H28ClFN2O3 — CID 3689123

IUPAC1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(CC(C)CCCC(C)(C)O)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H28ClFN2O3/c1-5-18-19(20(26)27)17(11-13(2)7-6-10-21(3,4)28)24-25(18)14-8-9-16(23)15(22)12-14/h8-9,12-13,28H,5-7,10-11H2,1-4H3,(H,26,27)
InChIKeyVBRSGUYLXYCLOW-UHFFFAOYSA-N
MW410.92 g/mol
LogP5.05
Rot. Bonds9

About 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid

1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid (PubChem CID 3689123) has the molecular formula C21H28ClFN2O3 and a molecular weight of 410.92 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid
PubChem CID3689123
Molecular FormulaC21H28ClFN2O3
Molecular Weight410.92 g/mol
Exact Mass410.18
IUPAC Name1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(CC(C)CCCC(C)(C)O)nn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H28ClFN2O3/c1-5-18-19(20(26)27)17(11-13(2)7-6-10-21(3,4)28)24-25(18)14-8-9-16(23)15(22)12-14/h8-9,12-13,28H,5-7,10-11H2,1-4H3,(H,26,27)
InChIKeyVBRSGUYLXYCLOW-UHFFFAOYSA-N
XLogP5.05
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-ethyl-5-propylpyrazole-4-carboxylic acid
CID 3273995
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
1-(3-chloro-4-fluorophenyl)-3-(2-methylpropyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3699576
1-(4-tert-butylphenyl)-3-(6-hydroxy-2,6-dimethylheptyl)-5-phenylpyrazole-4-carboxylic acid
CID 3804744
1-(3,4-dichlorophenyl)-5-ethyl-3-propan-2-ylpyrazole-4-carboxylic acid
CID 42819828
1-(2,4-dichlorophenyl)-3,5-diethylpyrazole-4-carboxylic acid
CID 107430854
1-(3-chloro-4-fluorophenyl)-3-[(Z)-hex-3-enyl]-5-methylpyrazole-4-carboxylic acid
CID 134086161
5-chloro-1-(3-chloro-4-methylphenyl)-3-ethylpyrazole-4-carboxylic acid
CID 43328292
1-(2,5-dichlorophenyl)-3-ethyl-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3687135
1-(3-chloro-4-fluorophenyl)-N,N-dimethyl-5-propan-2-ylpyrazole-3-carboxamide
CID 126625269
1-(3-chloro-4-fluorophenyl)-3-(3,4-dihydroxyphenyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 3868140
1-(3,4-dichlorophenyl)-6-ethyl-4-oxo-5-propanoylpyridazine-3-carboxylic acid
CID 70473116

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid (CID 3689123) is 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(CC(C)CCCC(C)(C)O)nn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid?
The InChIKey is VBRSGUYLXYCLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClFN2O3/c1-5-18-19(20(26)27)17(11-13(2)7-6-10-21(3,4)28)24-25(18)14-8-9-16(23)15(22)12-14/h8-9,12-13,28H,5-7,10-11H2,1-4H3,(H,26,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid?
1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid has a molecular weight of 410.92 g/mol, XLogP of 5.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-5-ethyl-3-(6-hydroxy-2,6-dimethylheptyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 3689123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).