ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

C20H19N5O5S — CID 157022908

IUPACethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn(Cc4ccc(S(C)(=O)=O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N5O5S/c1-3-30-19(27)14-10-21-25(12-14)20-22-16-8-9-24(17(16)18(26)23-20)11-13-4-6-15(7-5-13)31(2,28)29/h4-10,12H,3,11H2,1-2H3,(H,22,23,26)
InChIKeyUVHAVOGNADBGAM-UHFFFAOYSA-N
MW441.47 g/mol
LogP1.54
Rot. Bonds6

About ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate

ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (PubChem CID 157022908) has the molecular formula C20H19N5O5S and a molecular weight of 441.47 g/mol. Its IUPAC name is ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
PubChem CID157022908
Molecular FormulaC20H19N5O5S
Molecular Weight441.47 g/mol
Exact Mass441.11
IUPAC Nameethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc3ccn(Cc4ccc(S(C)(=O)=O)cc4)c3c(=O)[nH]2)c1
InChIInChI=1S/C20H19N5O5S/c1-3-30-19(27)14-10-21-25(12-14)20-22-16-8-9-24(17(16)18(26)23-20)11-13-4-6-15(7-5-13)31(2,28)29/h4-10,12H,3,11H2,1-2H3,(H,22,23,26)
InChIKeyUVHAVOGNADBGAM-UHFFFAOYSA-N
XLogP1.54
TPSA128.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate with MolForge

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Related Compounds

2-[4-[4-(benzenesulfonyl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128018
2-[4-[4-(benzenesulfonyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049177
2-[4-[3-(benzenesulfonyl)azetidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049800
US12157739, Example 4
CID 146507606
Ethyl 1-[6-[(4-methylsulfonylphenyl)methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate
CID 59406494
Ethyl 1-[6-[[4-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]methylcarbamoyl]-2-pyridinyl]pyrazole-4-carboxylate
CID 88265106
ethyl 1-[7-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
CID 146507241
ethyl 1-[7-[(4-methylsulfanylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
CID 156352152
ethyl 1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylate
CID 156762414
1-[9-[(4-methylsulfonylphenyl)methyl]-6-oxo-1H-purin-2-yl]pyrazole-4-carboxylic acid
CID 156762483
ethyl 1-[4-oxo-5-(phenylmethoxymethyl)-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
CID 157022868
ethyl 1-[4-oxo-5-[(2-phenylphenyl)methyl]-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate
CID 157022872

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate (CID 157022908) is ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc3ccn(Cc4ccc(S(C)(=O)=O)cc4)c3c(=O)[nH]2)c1.
What is the InChIKey of ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
The InChIKey is UVHAVOGNADBGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S/c1-3-30-19(27)14-10-21-25(12-14)20-22-16-8-9-24(17(16)18(26)23-20)11-13-4-6-15(7-5-13)31(2,28)29/h4-10,12H,3,11H2,1-2H3,(H,22,23,26).
What are the key properties of ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate?
ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate has a molecular weight of 441.47 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-[(4-methylsulfonylphenyl)methyl]-4-oxo-3H-pyrrolo[3,2-d]pyrimidin-2-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 157022908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).