2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide

C13H15N5O3S — CID 943228

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1C=NNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N5O3S/c1-8-4-5-22-11(8)6-14-15-12(19)7-17-10(3)13(18(20)21)9(2)16-17/h4-6H,7H2,1-3H3,(H,15,19)
InChIKeyPSVSMZYIHLCNPG-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.93
Rot. Bonds5

About 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide (PubChem CID 943228) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
PubChem CID943228
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide
SMILESCc1ccsc1C=NNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N5O3S/c1-8-4-5-22-11(8)6-14-15-12(19)7-17-10(3)13(18(20)21)9(2)16-17/h4-6H,7H2,1-3H3,(H,15,19)
InChIKeyPSVSMZYIHLCNPG-UHFFFAOYSA-N
XLogP1.93
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 5423521
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 6208748
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]acetamide
CID 119056007
methyl 3-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 34000551
N,N'-bis[(Z)-(3-methylthiophen-2-yl)methylideneamino]butanediamide
CID 6385345
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(5-fluorothiophen-2-yl)methylideneamino]propanamide
CID 171130806
(Z)-N-[3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(3-methylthiophen-2-yl)methanimine
CID 51388617
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4116955
3-methyl-N-[(3-methylthiophen-2-yl)methylideneamino]butanamide
CID 3481612
N-[(E)-(3-methylthiophen-2-yl)methylideneamino]pentanamide
CID 6873587
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 2528589

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide (CID 943228) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide is Cc1ccsc1C=NNC(=O)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
The InChIKey is PSVSMZYIHLCNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-8-4-5-22-11(8)6-14-15-12(19)7-17-10(3)13(18(20)21)9(2)16-17/h4-6H,7H2,1-3H3,(H,15,19).
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide has a molecular weight of 321.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(3-methylthiophen-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 943228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).