methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate

C14H11ClFN3O2 — CID 20718576

IUPACmethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C14H11ClFN3O2/c1-7-12(6-17)19(2)18-13(7)9-4-8(14(20)21-3)10(15)5-11(9)16/h4-5H,1-3H3
InChIKeyXNSUSFICTKLIQS-UHFFFAOYSA-N
MW307.71 g/mol
LogP2.85
Rot. Bonds2

About methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate

methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate (PubChem CID 20718576) has the molecular formula C14H11ClFN3O2 and a molecular weight of 307.71 g/mol. Its IUPAC name is methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
PubChem CID20718576
Molecular FormulaC14H11ClFN3O2
Molecular Weight307.71 g/mol
Exact Mass307.05
IUPAC Namemethyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl
InChIInChI=1S/C14H11ClFN3O2/c1-7-12(6-17)19(2)18-13(7)9-4-8(14(20)21-3)10(15)5-11(9)16/h4-5H,1-3H3
InChIKeyXNSUSFICTKLIQS-UHFFFAOYSA-N
XLogP2.85
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.71
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Fluazolate
CID 3083545
4-Bromo-3-(5'-carboxy-4'-chloro-2'-fluorophenyl)-1-methyl-5-trifluoromethyl-pyrazol
CID 448564
2-Chloro-4-fluoro-5-[1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzoic Acid
CID 10871001
2-chloro-5-(4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15334490
2-chloro-5-[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]-4-fluorobenzoic acid, 1-methylethyl ester
CID 15334491
2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoic acid
CID 15671959
methyl 2-chloro-5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazol-3-yl)-4-fluorobenzoate
CID 15671960
Methyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
CID 15672262
Ethyl 2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzoate
CID 15672263
Ethyl 2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorobenzoate
CID 15672310
2,4-Dichloro-5-(5-difluoromethoxy-4-fluoro-1-methyl-1H-pyrazol-3-yl)benzoic acid
CID 15672382
3-(4-chloro-2-fluoro-5-carbethoxyphenyl)-4-methyl-5-cyano-1-methyl-[1H]-pyrazole
CID 18326242

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
The IUPAC name of methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate (CID 20718576) is methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate is COC(=O)c1cc(-c2nn(C)c(C#N)c2C)c(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
The InChIKey is XNSUSFICTKLIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O2/c1-7-12(6-17)19(2)18-13(7)9-4-8(14(20)21-3)10(15)5-11(9)16/h4-5H,1-3H3.
What are the key properties of methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate?
methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate has a molecular weight of 307.71 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(5-cyano-1,4-dimethylpyrazol-3-yl)-4-fluorobenzoate is sourced from PubChem (CID 20718576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).