ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate

C17H23FN2O2 — CID 164526813

IUPACethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
SMILESCC.CCCn1ncc(C)c1-c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C15H17FN2O2.C2H6/c1-4-5-18-14(10(2)9-17-18)11-6-12(15(19)20-3)8-13(16)7-11;1-2/h6-9H,4-5H2,1-3H3;1-2H3
InChIKeySPOWEURZQCLAIV-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.22
Rot. Bonds4

About ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate

ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate (PubChem CID 164526813) has the molecular formula C17H23FN2O2 and a molecular weight of 306.38 g/mol. Its IUPAC name is ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate.

Molecular Properties

Compound Nameethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
PubChem CID164526813
Molecular FormulaC17H23FN2O2
Molecular Weight306.38 g/mol
Exact Mass306.17
IUPAC Nameethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
SMILESCC.CCCn1ncc(C)c1-c1cc(F)cc(C(=O)OC)c1
InChIInChI=1S/C15H17FN2O2.C2H6/c1-4-5-18-14(10(2)9-17-18)11-6-12(15(19)20-3)8-13(16)7-11;1-2/h6-9H,4-5H2,1-3H3;1-2H3
InChIKeySPOWEURZQCLAIV-UHFFFAOYSA-N
XLogP4.22
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate
CID 164526814
methyl 3-fluoro-5-(2-propylpyrazol-3-yl)benzoate
CID 103186431
methyl 3-(5-ethyl-3-methylimidazol-4-yl)-5-fluorobenzoate
CID 164527687
methyl 3-fluoro-5-(5-methyl-2-oxo-1H-pyrimidin-6-yl)benzoate
CID 106522923
methyl 3-fluoro-5-(3-methyltriazol-4-yl)benzoate
CID 103186582
(2R)-2-amino-3-[[3-[4-(difluoromethyl)-1-propylpyrazol-5-yl]-5-fluorobenzoyl]amino]propanoic acid
CID 164527065
methyl 3,5-difluorobenzoate
CID 2775360
methyl 3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoate
CID 164527005
3-[1-ethyl-4-(trifluoromethyl)pyrazol-5-yl]-5-fluorobenzoic acid
CID 164527031
methyl 3-(2,5-dimethylphenyl)-5-fluorobenzoate
CID 103186373
3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoic acid
CID 164526916
methyl 3-fluoro-5-(5-propyl-4-sulfanylidene-1H-pyrimidin-6-yl)benzoate
CID 106522919

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate?
The IUPAC name of ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate (CID 164526813) is ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate.
What is the SMILES notation for ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate?
The canonical SMILES for ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate is CC.CCCn1ncc(C)c1-c1cc(F)cc(C(=O)OC)c1.
What is the InChIKey of ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate?
The InChIKey is SPOWEURZQCLAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2.C2H6/c1-4-5-18-14(10(2)9-17-18)11-6-12(15(19)20-3)8-13(16)7-11;1-2/h6-9H,4-5H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate?
ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate has a molecular weight of 306.38 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-fluoro-5-(4-methyl-1-propylpyrazol-5-yl)benzoate is sourced from PubChem (CID 164526813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).