2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid

C11H12N4O4S — CID 115284409

IUPAC2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCc1nn(C)c(NC(C(=O)O)c2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c1-6-9(15(18)19)10(14(2)13-6)12-8(11(16)17)7-4-3-5-20-7/h3-5,8,12H,1-2H3,(H,16,17)
InChIKeyVXJOSXMSWQCHSX-UHFFFAOYSA-N
MW296.31 g/mol
LogP1.94
Rot. Bonds5

About 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid

2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid (PubChem CID 115284409) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
PubChem CID115284409
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
SMILESCc1nn(C)c(NC(C(=O)O)c2cccs2)c1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O4S/c1-6-9(15(18)19)10(14(2)13-6)12-8(11(16)17)7-4-3-5-20-7/h3-5,8,12H,1-2H3,(H,16,17)
InChIKeyVXJOSXMSWQCHSX-UHFFFAOYSA-N
XLogP1.94
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 51.94
H-Bond Donors ≤ 52
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

2-[(4-cyano-1,3-dimethylpyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid
CID 115284453
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]-2-thiophen-2-ylacetic acid
CID 103554673
1-ethyl-3-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
CID 66010845
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-methylpropanamide
CID 54950283
1-N'-(1,3-dimethyl-4-nitropyrazol-5-yl)ethane-1,1-diamine
CID 139771367
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-thiophen-2-ylacetic acid
CID 115321276
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-3-methylbutanamide
CID 106346089
3-ethyl-1-methyl-4-nitro-N-(1-thiophen-2-ylbutyl)pyrazol-5-amine
CID 66016189
(2R)-2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N-[(2-hydroxyphenyl)methyl]butanamide
CID 95772526
2-[(2-methylpyrazole-3-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115283978
2-(2-chloro-4-nitroanilino)-2-thiophen-2-ylacetic acid
CID 115284467
N-but-3-yn-2-yl-1,3-dimethyl-4-nitropyrazol-5-amine
CID 114382971

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid (CID 115284409) is 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid is Cc1nn(C)c(NC(C(=O)O)c2cccs2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid?
The InChIKey is VXJOSXMSWQCHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-6-9(15(18)19)10(14(2)13-6)12-8(11(16)17)7-4-3-5-20-7/h3-5,8,12H,1-2H3,(H,16,17).
What are the key properties of 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid?
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid has a molecular weight of 296.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115284409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).