methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate

C28H38F6N4O4 — CID 159230712

IUPACmethyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cc(C)c(C(F)(F)F)n1.COC(=O)[C@H](CC1CCCC1)n1ncc(C(F)(F)F)c1C
InChIInChI=1S/2C14H19F3N2O2/c1-9-11(14(15,16)17)8-18-19(9)12(13(20)21-2)7-10-5-3-4-6-10;1-9-8-19(18-12(9)14(15,16)17)11(13(20)21-2)7-10-5-3-4-6-10/h8,10,12H,3-7H2,1-2H3;8,10-11H,3-7H2,1-2H3/t12-;11-/m00/s1
InChIKeyKSVYZSKNLYCIMJ-VBQDKOLLSA-N
MW608.62 g/mol
LogP7.01
Rot. Bonds8

About methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate

methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate (PubChem CID 159230712) has the molecular formula C28H38F6N4O4 and a molecular weight of 608.62 g/mol. Its IUPAC name is methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate
PubChem CID159230712
Molecular FormulaC28H38F6N4O4
Molecular Weight608.62 g/mol
Exact Mass608.28
IUPAC Namemethyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate
SMILESCOC(=O)[C@H](CC1CCCC1)n1cc(C)c(C(F)(F)F)n1.COC(=O)[C@H](CC1CCCC1)n1ncc(C(F)(F)F)c1C
InChIInChI=1S/2C14H19F3N2O2/c1-9-11(14(15,16)17)8-18-19(9)12(13(20)21-2)7-10-5-3-4-6-10;1-9-8-19(18-12(9)14(15,16)17)11(13(20)21-2)7-10-5-3-4-6-10/h8,10,12H,3-7H2,1-2H3;8,10-11H,3-7H2,1-2H3/t12-;11-/m00/s1
InChIKeyKSVYZSKNLYCIMJ-VBQDKOLLSA-N
XLogP7.01
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.62
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate?
The IUPAC name of methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate (CID 159230712) is methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate is COC(=O)[C@H](CC1CCCC1)n1cc(C)c(C(F)(F)F)n1.COC(=O)[C@H](CC1CCCC1)n1ncc(C(F)(F)F)c1C.
What is the InChIKey of methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate?
The InChIKey is KSVYZSKNLYCIMJ-VBQDKOLLSA-N. The full InChI is InChI=1S/2C14H19F3N2O2/c1-9-11(14(15,16)17)8-18-19(9)12(13(20)21-2)7-10-5-3-4-6-10;1-9-8-19(18-12(9)14(15,16)17)11(13(20)21-2)7-10-5-3-4-6-10/h8,10,12H,3-7H2,1-2H3;8,10-11H,3-7H2,1-2H3/t12-;11-/m00/s1.
What are the key properties of methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate?
methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate has a molecular weight of 608.62 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopentyl-2-[4-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoate;methyl (2S)-3-cyclopentyl-2-[5-methyl-4-(trifluoromethyl)pyrazol-1-yl]propanoate is sourced from PubChem (CID 159230712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).