3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C16H18N6O4S — CID 19575722

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1cc2c(=O)n(NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)c(C)nc2s1
InChIInChI=1S/C16H18N6O4S/c1-8-7-12-15(27-8)17-11(4)21(16(12)24)19-13(23)5-6-20-10(3)14(22(25)26)9(2)18-20/h7H,5-6H2,1-4H3,(H,19,23)
InChIKeyAYYIKPHJSHSVPZ-UHFFFAOYSA-N
MW390.43 g/mol
LogP1.96
Rot. Bonds5

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 19575722) has the molecular formula C16H18N6O4S and a molecular weight of 390.43 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID19575722
Molecular FormulaC16H18N6O4S
Molecular Weight390.43 g/mol
Exact Mass390.11
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1cc2c(=O)n(NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)c(C)nc2s1
InChIInChI=1S/C16H18N6O4S/c1-8-7-12-15(27-8)17-11(4)21(16(12)24)19-13(23)5-6-20-10(3)14(22(25)26)9(2)18-20/h7H,5-6H2,1-4H3,(H,19,23)
InChIKeyAYYIKPHJSHSVPZ-UHFFFAOYSA-N
XLogP1.96
TPSA124.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.96
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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Related Compounds

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17020720
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,7-dimethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)propanamide
CID 17020630
3-(3-methyl-4-nitropyrazol-1-yl)-N-(2-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-3-yl)propanamide
CID 4772612
2-(4-bromo-3-methylpyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4770628
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 154755562
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-ethylpropanamide
CID 19557948
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,5-dimethylphenyl)propanamide
CID 19557792
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19557805
4-chloro-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-1-methylpyrazole-3-carboxamide
CID 4770012
3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanoic acid
CID 4137846
N-(5-chloro-2-methylphenyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557685
N-(6-amino-3-pyridinyl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide;hydrochloride
CID 119516558

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 19575722) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1cc2c(=O)n(NC(=O)CCn3nc(C)c([N+](=O)[O-])c3C)c(C)nc2s1.
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is AYYIKPHJSHSVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O4S/c1-8-7-12-15(27-8)17-11(4)21(16(12)24)19-13(23)5-6-20-10(3)14(22(25)26)9(2)18-20/h7H,5-6H2,1-4H3,(H,19,23).
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 390.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 19575722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).