ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate

C14H16FN3O2S — CID 62403766

IUPACethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate
SMILESCCOC(=O)c1cc(Sc2cc(C)nn2C)c(F)cc1N
InChIInChI=1S/C14H16FN3O2S/c1-4-20-14(19)9-6-12(10(15)7-11(9)16)21-13-5-8(2)17-18(13)3/h5-7H,4,16H2,1-3H3
InChIKeyBCNRTXFEVHOJMU-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.78
Rot. Bonds4

About ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate

ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate (PubChem CID 62403766) has the molecular formula C14H16FN3O2S and a molecular weight of 309.37 g/mol. Its IUPAC name is ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate
PubChem CID62403766
Molecular FormulaC14H16FN3O2S
Molecular Weight309.37 g/mol
Exact Mass309.09
IUPAC Nameethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate
SMILESCCOC(=O)c1cc(Sc2cc(C)nn2C)c(F)cc1N
InChIInChI=1S/C14H16FN3O2S/c1-4-20-14(19)9-6-12(10(15)7-11(9)16)21-13-5-8(2)17-18(13)3/h5-7H,4,16H2,1-3H3
InChIKeyBCNRTXFEVHOJMU-UHFFFAOYSA-N
XLogP2.78
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate?
The IUPAC name of ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate (CID 62403766) is ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate is CCOC(=O)c1cc(Sc2cc(C)nn2C)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate?
The InChIKey is BCNRTXFEVHOJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2S/c1-4-20-14(19)9-6-12(10(15)7-11(9)16)21-13-5-8(2)17-18(13)3/h5-7H,4,16H2,1-3H3.
What are the key properties of ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate?
ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate has a molecular weight of 309.37 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-(2,5-dimethylpyrazol-3-yl)sulfanyl-4-fluorobenzoate is sourced from PubChem (CID 62403766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).