3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide

C17H20N6O4S — CID 4772612

IUPAC3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCCCc1cc2c(=O)n(NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)c(C)nc2s1
InChIInChI=1S/C17H20N6O4S/c1-4-5-12-8-13-16(28-12)18-11(3)22(17(13)25)20-15(24)6-7-21-9-14(23(26)27)10(2)19-21/h8-9H,4-7H2,1-3H3,(H,20,24)
InChIKeyOVARWLVWMXGZQC-UHFFFAOYSA-N
MW404.45 g/mol
LogP2.29
Rot. Bonds7

About 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide

3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 4772612) has the molecular formula C17H20N6O4S and a molecular weight of 404.45 g/mol. Its IUPAC name is 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound Name3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID4772612
Molecular FormulaC17H20N6O4S
Molecular Weight404.45 g/mol
Exact Mass404.13
IUPAC Name3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCCCc1cc2c(=O)n(NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)c(C)nc2s1
InChIInChI=1S/C17H20N6O4S/c1-4-5-12-8-13-16(28-12)18-11(3)22(17(13)25)20-15(24)6-7-21-9-14(23(26)27)10(2)19-21/h8-9H,4-7H2,1-3H3,(H,20,24)
InChIKeyOVARWLVWMXGZQC-UHFFFAOYSA-N
XLogP2.29
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide (CID 4772612) is 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide is CCCc1cc2c(=O)n(NC(=O)CCn3cc([N+](=O)[O-])c(C)n3)c(C)nc2s1.
What is the InChIKey of 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is OVARWLVWMXGZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O4S/c1-4-5-12-8-13-16(28-12)18-11(3)22(17(13)25)20-15(24)6-7-21-9-14(23(26)27)10(2)19-21/h8-9H,4-7H2,1-3H3,(H,20,24).
What are the key properties of 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide?
3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 404.45 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 4772612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).