diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

C23H22ClF3N4O5S2 — CID 2884419

IUPACdiethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3c(c2Cl)NC(c2cccs2)CC3C(F)(F)F)c(C(=O)OCC)c1C
InChIInChI=1S/C23H22ClF3N4O5S2/c1-4-35-21(33)14-10(3)17(22(34)36-5-2)38-20(14)29-19(32)16-15(24)18-28-11(12-7-6-8-37-12)9-13(23(25,26)27)31(18)30-16/h6-8,11,13,28H,4-5,9H2,1-3H3,(H,29,32)
InChIKeyUQGXJZXTNSJLMB-UHFFFAOYSA-N
MW591.03 g/mol
LogP6.23
Rot. Bonds7

About diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate

diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 2884419) has the molecular formula C23H22ClF3N4O5S2 and a molecular weight of 591.03 g/mol. Its IUPAC name is diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID2884419
Molecular FormulaC23H22ClF3N4O5S2
Molecular Weight591.03 g/mol
Exact Mass590.07
IUPAC Namediethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn3c(c2Cl)NC(c2cccs2)CC3C(F)(F)F)c(C(=O)OCC)c1C
InChIInChI=1S/C23H22ClF3N4O5S2/c1-4-35-21(33)14-10(3)17(22(34)36-5-2)38-20(14)29-19(32)16-15(24)18-28-11(12-7-6-8-37-12)9-13(23(25,26)27)31(18)30-16/h6-8,11,13,28H,4-5,9H2,1-3H3,(H,29,32)
InChIKeyUQGXJZXTNSJLMB-UHFFFAOYSA-N
XLogP6.23
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.03
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate (CID 2884419) is diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is CCOC(=O)c1sc(NC(=O)c2nn3c(c2Cl)NC(c2cccs2)CC3C(F)(F)F)c(C(=O)OCC)c1C.
What is the InChIKey of diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is UQGXJZXTNSJLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4O5S2/c1-4-35-21(33)14-10(3)17(22(34)36-5-2)38-20(14)29-19(32)16-15(24)18-28-11(12-7-6-8-37-12)9-13(23(25,26)27)31(18)30-16/h6-8,11,13,28H,4-5,9H2,1-3H3,(H,29,32).
What are the key properties of diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate?
diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 591.03 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-[[3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 2884419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).