5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide

C17H12BrN5O3S — CID 135912435

IUPAC5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Br)o2)n1
InChIInChI=1S/C17H12BrN5O3S/c1-9-7-15(24)21-17(19-9)23-14(8-10(22-23)12-3-2-6-27-12)20-16(25)11-4-5-13(18)26-11/h2-8H,1H3,(H,20,25)(H,19,21,24)
InChIKeyKKHLVVRYYBJKHH-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.60
Rot. Bonds4

About 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide

5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide (PubChem CID 135912435) has the molecular formula C17H12BrN5O3S and a molecular weight of 446.29 g/mol. Its IUPAC name is 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
PubChem CID135912435
Molecular FormulaC17H12BrN5O3S
Molecular Weight446.29 g/mol
Exact Mass444.98
IUPAC Name5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide
SMILESCc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Br)o2)n1
InChIInChI=1S/C17H12BrN5O3S/c1-9-7-15(24)21-17(19-9)23-14(8-10(22-23)12-3-2-6-27-12)20-16(25)11-4-5-13(18)26-11/h2-8H,1H3,(H,20,25)(H,19,21,24)
InChIKeyKKHLVVRYYBJKHH-UHFFFAOYSA-N
XLogP3.60
TPSA105.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide (CID 135912435) is 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide is Cc1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(Br)o2)n1.
What is the InChIKey of 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide?
The InChIKey is KKHLVVRYYBJKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN5O3S/c1-9-7-15(24)21-17(19-9)23-14(8-10(22-23)12-3-2-6-27-12)20-16(25)11-4-5-13(18)26-11/h2-8H,1H3,(H,20,25)(H,19,21,24).
What are the key properties of 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide?
5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide has a molecular weight of 446.29 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]furan-2-carboxamide is sourced from PubChem (CID 135912435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).