2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate

C14H14F3N3O3S — CID 87033433

IUPAC2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate
SMILESO=C(CCNC(=O)c1cccs1)OCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C14H14F3N3O3S/c15-14(16,17)12-9(8-19-20-12)4-6-23-11(21)3-5-18-13(22)10-2-1-7-24-10/h1-2,7-8H,3-6H2,(H,18,22)(H,19,20)
InChIKeyVJXKLNDZAQLVNN-UHFFFAOYSA-N
MW361.35 g/mol
LogP2.40
Rot. Bonds7

About 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate

2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate (PubChem CID 87033433) has the molecular formula C14H14F3N3O3S and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate
PubChem CID87033433
Molecular FormulaC14H14F3N3O3S
Molecular Weight361.35 g/mol
Exact Mass361.07
IUPAC Name2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate
SMILESO=C(CCNC(=O)c1cccs1)OCCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C14H14F3N3O3S/c15-14(16,17)12-9(8-19-20-12)4-6-23-11(21)3-5-18-13(22)10-2-1-7-24-10/h1-2,7-8H,3-6H2,(H,18,22)(H,19,20)
InChIKeyVJXKLNDZAQLVNN-UHFFFAOYSA-N
XLogP2.40
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 3-(thiophene-2-carbonylamino)propanoate
CID 91704806
2-(2-chlorophenoxy)ethyl 3-(thiophene-2-carbonylamino)propanoate
CID 31741424
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 35294378
N-(3-amino-3-oxopropyl)thiophene-2-carboxamide
CID 43236649
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl furan-2-carboxylate
CID 47079536
N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]thiophene-2-carboxamide
CID 131963289
[(E)-3-phenylprop-2-enyl] 3-(thiophene-2-carbonylamino)propanoate
CID 43027103
N-(2-aminoethyl)thiophene-2-carboxamide
CID 4649097
methyl 4-(thiophene-2-carbonylamino)butanoate
CID 60645503
3-(thiophene-2-carbonylamino)propyl 3-(3,4-dimethoxyphenyl)propanoate
CID 84559141
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(thiophene-2-carbonylamino)propanoate
CID 43027083
N-[2-(2-aminoethoxy)ethyl]thiophene-2-carboxamide
CID 82354226

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate?
The IUPAC name of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate (CID 87033433) is 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate?
The canonical SMILES for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate is O=C(CCNC(=O)c1cccs1)OCCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate?
The InChIKey is VJXKLNDZAQLVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3S/c15-14(16,17)12-9(8-19-20-12)4-6-23-11(21)3-5-18-13(22)10-2-1-7-24-10/h1-2,7-8H,3-6H2,(H,18,22)(H,19,20).
What are the key properties of 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate?
2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 361.35 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1H-pyrazol-4-yl]ethyl 3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 87033433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).