methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate

C15H20F3N3O3 — CID 172875800

IUPACmethyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@@](O)(C1CCCC=C1c1c(C)nn(C)c1N)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-8-11(12(19)21(2)20-8)9-6-4-5-7-10(9)14(23,13(22)24-3)15(16,17)18/h6,10,23H,4-5,7,19H2,1-3H3/t10?,14-/m0/s1
InChIKeyKFVPYLDBBAJKHU-SBNLOKMTSA-N
MW347.34 g/mol
LogP1.96
Rot. Bonds3

About methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 172875800) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID172875800
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Namemethyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCOC(=O)[C@@](O)(C1CCCC=C1c1c(C)nn(C)c1N)C(F)(F)F
InChIInChI=1S/C15H20F3N3O3/c1-8-11(12(19)21(2)20-8)9-6-4-5-7-10(9)14(23,13(22)24-3)15(16,17)18/h6,10,23H,4-5,7,19H2,1-3H3/t10?,14-/m0/s1
InChIKeyKFVPYLDBBAJKHU-SBNLOKMTSA-N
XLogP1.96
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 172875800) is methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate is COC(=O)[C@@](O)(C1CCCC=C1c1c(C)nn(C)c1N)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is KFVPYLDBBAJKHU-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-8-11(12(19)21(2)20-8)9-6-4-5-7-10(9)14(23,13(22)24-3)15(16,17)18/h6,10,23H,4-5,7,19H2,1-3H3/t10?,14-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 347.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(5-amino-1,3-dimethylpyrazol-4-yl)cyclohex-2-en-1-yl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 172875800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).