N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide

C19H25N5O3S — CID 53043192

IUPACN-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCCCCNC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2c1c(C)nn2CC
InChIInChI=1S/C19H25N5O3S/c1-4-6-9-20-15(25)12-22-16-13(3)21-24(5-2)17(16)18(26)23(19(22)27)11-14-8-7-10-28-14/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,20,25)
InChIKeyUSKGUAGHUNRFNK-UHFFFAOYSA-N
MW403.51 g/mol
LogP1.71
Rot. Bonds8

About N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide

N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide (PubChem CID 53043192) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
PubChem CID53043192
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide
SMILESCCCCNC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2c1c(C)nn2CC
InChIInChI=1S/C19H25N5O3S/c1-4-6-9-20-15(25)12-22-16-13(3)21-24(5-2)17(16)18(26)23(19(22)27)11-14-8-7-10-28-14/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,20,25)
InChIKeyUSKGUAGHUNRFNK-UHFFFAOYSA-N
XLogP1.71
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The IUPAC name of N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide (CID 53043192) is N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The canonical SMILES for N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide is CCCCNC(=O)Cn1c(=O)n(Cc2cccs2)c(=O)c2c1c(C)nn2CC.
What is the InChIKey of N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
The InChIKey is USKGUAGHUNRFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-4-6-9-20-15(25)12-22-16-13(3)21-24(5-2)17(16)18(26)23(19(22)27)11-14-8-7-10-28-14/h7-8,10H,4-6,9,11-12H2,1-3H3,(H,20,25).
What are the key properties of N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide?
N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide has a molecular weight of 403.51 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[1-ethyl-3-methyl-5,7-dioxo-6-(thiophen-2-ylmethyl)pyrazolo[4,5-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 53043192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).