methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate

C14H14ClFN2O2S — CID 18690746

IUPACmethyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(SC)c2C)c(F)cc1Cl
InChIInChI=1S/C14H14ClFN2O2S/c1-7-12(17-18(2)13(7)21-4)9-5-8(14(19)20-3)10(15)6-11(9)16/h5-6H,1-4H3
InChIKeyYHHVQMYKDAFIEQ-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.70
Rot. Bonds3

About methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate

methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate (PubChem CID 18690746) has the molecular formula C14H14ClFN2O2S and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate
PubChem CID18690746
Molecular FormulaC14H14ClFN2O2S
Molecular Weight328.80 g/mol
Exact Mass328.04
IUPAC Namemethyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate
SMILESCOC(=O)c1cc(-c2nn(C)c(SC)c2C)c(F)cc1Cl
InChIInChI=1S/C14H14ClFN2O2S/c1-7-12(17-18(2)13(7)21-4)9-5-8(14(19)20-3)10(15)6-11(9)16/h5-6H,1-4H3
InChIKeyYHHVQMYKDAFIEQ-UHFFFAOYSA-N
XLogP3.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate?
The IUPAC name of methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate (CID 18690746) is methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate is COC(=O)c1cc(-c2nn(C)c(SC)c2C)c(F)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate?
The InChIKey is YHHVQMYKDAFIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O2S/c1-7-12(17-18(2)13(7)21-4)9-5-8(14(19)20-3)10(15)6-11(9)16/h5-6H,1-4H3.
What are the key properties of methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate?
methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate has a molecular weight of 328.80 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-(1,4-dimethyl-5-methylsulfanylpyrazol-3-yl)-4-fluorobenzoate is sourced from PubChem (CID 18690746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).