methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate

C14H14F3N3O2 — CID 167062787

IUPACmethyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc(C(F)(F)F)cn2)n(C)n1
InChIInChI=1S/C14H14F3N3O2/c1-20-12(7-10(19-20)4-6-13(21)22-2)11-5-3-9(8-18-11)14(15,16)17/h3,5,7-8H,4,6H2,1-2H3
InChIKeyLRJLEUHQNNSEJM-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.61
Rot. Bonds4

About methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate

methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate (PubChem CID 167062787) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate
PubChem CID167062787
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Namemethyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate
SMILESCOC(=O)CCc1cc(-c2ccc(C(F)(F)F)cn2)n(C)n1
InChIInChI=1S/C14H14F3N3O2/c1-20-12(7-10(19-20)4-6-13(21)22-2)11-5-3-9(8-18-11)14(15,16)17/h3,5,7-8H,4,6H2,1-2H3
InChIKeyLRJLEUHQNNSEJM-UHFFFAOYSA-N
XLogP2.61
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[5-(3-fluoro-5-methylphenyl)-1-methylpyrazol-3-yl]propanoate
CID 163289728
ethyl 3-(1-methyl-5-pyridin-2-ylpyrazol-3-yl)propanoate
CID 167062778
methyl 3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 60631959
methyl 3-[6-(trifluoromethyl)quinolin-2-yl]propanoate
CID 82249527
methyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]acetate
CID 2800689
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
methyl 3-[5-(3-methoxy-3-oxopropyl)pyrazin-2-yl]propanoate
CID 606437
methyl 3-[2-iodo-5-(trifluoromethyl)phenyl]propanoate
CID 129319237
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
4-methyl-N-[6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-3-pyridinyl]benzamide
CID 58487503
N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90555805
N-ethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]propanamide
CID 167780681

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate?
The IUPAC name of methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate (CID 167062787) is methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate is COC(=O)CCc1cc(-c2ccc(C(F)(F)F)cn2)n(C)n1.
What is the InChIKey of methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate?
The InChIKey is LRJLEUHQNNSEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-20-12(7-10(19-20)4-6-13(21)22-2)11-5-3-9(8-18-11)14(15,16)17/h3,5,7-8H,4,6H2,1-2H3.
What are the key properties of methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate?
methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate has a molecular weight of 313.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-methyl-5-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]propanoate is sourced from PubChem (CID 167062787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).