N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide

C23H19N5O2S — CID 1489145

IUPACN-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
SMILESCc1ccc(C)n1-c1ccsc1-c1cc2ncc(NC(=O)c3ccccc3)c(=O)n2[nH]1
InChIInChI=1S/C23H19N5O2S/c1-14-8-9-15(2)27(14)19-10-11-31-21(19)17-12-20-24-13-18(23(30)28(20)26-17)25-22(29)16-6-4-3-5-7-16/h3-13,26H,1-2H3,(H,25,29)
InChIKeyGJHPVZWBLHOFMD-UHFFFAOYSA-N
MW429.51 g/mol
LogP4.41
Rot. Bonds4

About N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide

N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide (PubChem CID 1489145) has the molecular formula C23H19N5O2S and a molecular weight of 429.51 g/mol. Its IUPAC name is N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide.

Molecular Properties

Compound NameN-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
PubChem CID1489145
Molecular FormulaC23H19N5O2S
Molecular Weight429.51 g/mol
Exact Mass429.13
IUPAC NameN-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide
SMILESCc1ccc(C)n1-c1ccsc1-c1cc2ncc(NC(=O)c3ccccc3)c(=O)n2[nH]1
InChIInChI=1S/C23H19N5O2S/c1-14-8-9-15(2)27(14)19-10-11-31-21(19)17-12-20-24-13-18(23(30)28(20)26-17)25-22(29)16-6-4-3-5-7-16/h3-13,26H,1-2H3,(H,25,29)
InChIKeyGJHPVZWBLHOFMD-UHFFFAOYSA-N
XLogP4.41
TPSA84.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_E(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide?
The IUPAC name of N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide (CID 1489145) is N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide.
What is the SMILES notation for N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide?
The canonical SMILES for N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide is Cc1ccc(C)n1-c1ccsc1-c1cc2ncc(NC(=O)c3ccccc3)c(=O)n2[nH]1.
What is the InChIKey of N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide?
The InChIKey is GJHPVZWBLHOFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O2S/c1-14-8-9-15(2)27(14)19-10-11-31-21(19)17-12-20-24-13-18(23(30)28(20)26-17)25-22(29)16-6-4-3-5-7-16/h3-13,26H,1-2H3,(H,25,29).
What are the key properties of N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide?
N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide has a molecular weight of 429.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 1489145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).