ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C20H19FN6O3S — CID 10072040

IUPACethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1CN(c1ccnc(SC)n1)C2
InChIInChI=1S/C20H19FN6O3S/c1-3-30-20(29)27-15-11-26(16-8-9-22-19(23-16)31-2)10-14(15)17(25-27)24-18(28)12-4-6-13(21)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,24,25,28)
InChIKeyXCSCHOACSAPHPV-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.31
Rot. Bonds5

About ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 10072040) has the molecular formula C20H19FN6O3S and a molecular weight of 442.48 g/mol. Its IUPAC name is ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
PubChem CID10072040
Molecular FormulaC20H19FN6O3S
Molecular Weight442.48 g/mol
Exact Mass442.12
IUPAC Nameethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1CN(c1ccnc(SC)n1)C2
InChIInChI=1S/C20H19FN6O3S/c1-3-30-20(29)27-15-11-26(16-8-9-22-19(23-16)31-2)10-14(15)17(25-27)24-18(28)12-4-6-13(21)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,24,25,28)
InChIKeyXCSCHOACSAPHPV-UHFFFAOYSA-N
XLogP3.31
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate with MolForge

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Related Compounds

1-ethoxycarbonyl-3-[(4-fluorobenzoyl)amino]thieno[3,2-d]pyrazole-5-carboxylic acid
CID 66786776
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-1-carboxylate
CID 143531790
ethyl 4-[[2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanylacetyl]amino]benzoate
CID 53142149
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
2-[4-(azepan-1-yl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 50843761
tert-butyl 3-[(4-fluorobenzoyl)amino]-1-(2-methylpropanoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141417095
4-fluoro-N-[5-[2-(propan-2-ylamino)pyrimidin-4-yl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-yl]benzamide
CID 10069257
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 50843502
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
ethyl 4-[4-[(4-methoxyphenyl)carbamoyl]-2-pyridinyl]piperazine-1-carboxylate
CID 109174338
ethyl 2-[3-[(4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
CID 5303395

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 10072040) is ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NC(=O)c2ccc(F)cc2)c2c1CN(c1ccnc(SC)n1)C2.
What is the InChIKey of ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The InChIKey is XCSCHOACSAPHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O3S/c1-3-30-20(29)27-15-11-26(16-8-9-22-19(23-16)31-2)10-14(15)17(25-27)24-18(28)12-4-6-13(21)7-5-12/h4-9H,3,10-11H2,1-2H3,(H,24,25,28).
What are the key properties of ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 442.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorobenzoyl)amino]-5-(2-methylsulfanylpyrimidin-4-yl)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 10072040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).