propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate

C20H23F3N4O4S — CID 19563850

IUPACpropan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c1C(=O)OC(C)C
InChIInChI=1S/C20H23F3N4O4S/c1-9(2)31-19(30)15-10(3)16(17(24)29)32-18(15)25-14(28)6-7-27-12(11-4-5-11)8-13(26-27)20(21,22)23/h8-9,11H,4-7H2,1-3H3,(H2,24,29)(H,25,28)
InChIKeyJZYUATXUXCXBTP-UHFFFAOYSA-N
MW472.49 g/mol
LogP3.84
Rot. Bonds8

About propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate

propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate (PubChem CID 19563850) has the molecular formula C20H23F3N4O4S and a molecular weight of 472.49 g/mol. Its IUPAC name is propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
PubChem CID19563850
Molecular FormulaC20H23F3N4O4S
Molecular Weight472.49 g/mol
Exact Mass472.14
IUPAC Namepropan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate
SMILESCc1c(C(N)=O)sc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c1C(=O)OC(C)C
InChIInChI=1S/C20H23F3N4O4S/c1-9(2)31-19(30)15-10(3)16(17(24)29)32-18(15)25-14(28)6-7-27-12(11-4-5-11)8-13(26-27)20(21,22)23/h8-9,11H,4-7H2,1-3H3,(H2,24,29)(H,25,28)
InChIKeyJZYUATXUXCXBTP-UHFFFAOYSA-N
XLogP3.84
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
dimethyl 5-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19563840
diethyl 5-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19520860
propan-2-yl 5-carbamoyl-2-[[2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]acetyl]amino]-4-methylthiophene-3-carboxylate
CID 19530192
propan-2-yl 2-[[2-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19520867
propan-2-yl 5-carbamoyl-4-methyl-2-[3-(5-methylpyrazol-1-yl)propanoylamino]thiophene-3-carboxylate
CID 19569839
propan-2-yl 5-carbamoyl-4-methyl-2-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]thiophene-3-carboxylate
CID 19534675
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
propan-2-yl 5-carbamoyl-2-[(2-chloroacetyl)amino]-4-methylthiophene-3-carboxylate
CID 17372687
3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-phenylpropanamide
CID 19563870
propan-2-yl 2-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 19268200

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate (CID 19563850) is propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate is Cc1c(C(N)=O)sc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is JZYUATXUXCXBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O4S/c1-9(2)31-19(30)15-10(3)16(17(24)29)32-18(15)25-14(28)6-7-27-12(11-4-5-11)8-13(26-27)20(21,22)23/h8-9,11H,4-7H2,1-3H3,(H2,24,29)(H,25,28).
What are the key properties of propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate?
propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 472.49 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-carbamoyl-2-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 19563850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).