dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

C19H20F3N3O5S — CID 19563840

IUPACdimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c(C(=O)OC)c1C
InChIInChI=1S/C19H20F3N3O5S/c1-9-14(17(27)29-2)16(31-15(9)18(28)30-3)23-13(26)6-7-25-11(10-4-5-10)8-12(24-25)19(20,21)22/h8,10H,4-7H2,1-3H3,(H,23,26)
InChIKeyFXMPLVCQAWECPX-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.75
Rot. Bonds7

About dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 19563840) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID19563840
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC Namedimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c(C(=O)OC)c1C
InChIInChI=1S/C19H20F3N3O5S/c1-9-14(17(27)29-2)16(31-15(9)18(28)30-3)23-13(26)6-7-25-11(10-4-5-10)8-12(24-25)19(20,21)22/h8,10H,4-7H2,1-3H3,(H,23,26)
InChIKeyFXMPLVCQAWECPX-UHFFFAOYSA-N
XLogP3.75
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563852
propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
CID 19563850
diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19520860
N-(3-chloro-2-methylphenyl)-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563786
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1-methylpyrazol-3-yl)propanamide
CID 19564000
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 19563870
dimethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19559898
dimethyl 5-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19530182
methyl 4-[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19582243
N-(5-bromo-2-pyridinyl)-3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19563799
dimethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19552311
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 19563825

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate (CID 19563840) is dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is FXMPLVCQAWECPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c1-9-14(17(27)29-2)16(31-15(9)18(28)30-3)23-13(26)6-7-25-11(10-4-5-10)8-12(24-25)19(20,21)22/h8,10H,4-7H2,1-3H3,(H,23,26).
What are the key properties of dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 459.45 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 19563840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).