N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

C12H15N5O3S — CID 19541940

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nc(NC(=O)CCn2nc([N+](=O)[O-])cc2C)sc1C
InChIInChI=1S/C12H15N5O3S/c1-7-6-10(17(19)20)15-16(7)5-4-11(18)14-12-13-8(2)9(3)21-12/h6H,4-5H2,1-3H3,(H,13,14,18)
InChIKeyVGTWOTQDBOZUDW-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.20
Rot. Bonds5

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19541940) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19541940
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1nc(NC(=O)CCn2nc([N+](=O)[O-])cc2C)sc1C
InChIInChI=1S/C12H15N5O3S/c1-7-6-10(17(19)20)15-16(7)5-4-11(18)14-12-13-8(2)9(3)21-12/h6H,4-5H2,1-3H3,(H,13,14,18)
InChIKeyVGTWOTQDBOZUDW-UHFFFAOYSA-N
XLogP2.20
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
3-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19541717
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19337976
1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxamide
CID 19412295
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541691
methyl 1-methyl-4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]pyrazole-5-carboxylate
CID 19342185
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541811
N-(3-cyano-4-ethyl-5-methylthiophen-2-yl)-4-(5-methyl-3-nitropyrazol-1-yl)butanamide
CID 3419766
4-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012
N-(4-ethoxy-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541775
3-(3-methyl-4-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283158

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19541940) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1nc(NC(=O)CCn2nc([N+](=O)[O-])cc2C)sc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is VGTWOTQDBOZUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-7-6-10(17(19)20)15-16(7)5-4-11(18)14-12-13-8(2)9(3)21-12/h6H,4-5H2,1-3H3,(H,13,14,18).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 309.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19541940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).