[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate

C12H13N5O4S — CID 19324343

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate
SMILESCc1c([N+](=O)[O-])cnn1C(C)C(=O)O/N=C(\N)c1cccs1
InChIInChI=1S/C12H13N5O4S/c1-7-9(17(19)20)6-14-16(7)8(2)12(18)21-15-11(13)10-4-3-5-22-10/h3-6,8H,1-2H3,(H2,13,15)
InChIKeyQFPJMFKXYREQNF-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.59
Rot. Bonds5

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate (PubChem CID 19324343) has the molecular formula C12H13N5O4S and a molecular weight of 323.33 g/mol. Its IUPAC name is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate
PubChem CID19324343
Molecular FormulaC12H13N5O4S
Molecular Weight323.33 g/mol
Exact Mass323.07
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate
SMILESCc1c([N+](=O)[O-])cnn1C(C)C(=O)O/N=C(\N)c1cccs1
InChIInChI=1S/C12H13N5O4S/c1-7-9(17(19)20)6-14-16(7)8(2)12(18)21-15-11(13)10-4-3-5-22-10/h3-6,8H,1-2H3,(H2,13,15)
InChIKeyQFPJMFKXYREQNF-UHFFFAOYSA-N
XLogP1.59
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19324215
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1-ethylpyrazole-4-carboxylate
CID 19296308
N-(3-methoxypropyl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539270
1-(difluoromethyl)-5-methyl-4-nitropyrazole
CID 50896628
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-methylbenzoate
CID 19324371
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propan-1-one
CID 19536638
N-[(1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539198
N-(1-methylbenzimidazol-2-yl)-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539056
2-(5-methyl-4-nitropyrazol-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 19393595
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 19574201
2-(5-methyl-4-nitropyrazol-1-yl)-1-[4-(1-methylpyrazol-4-yl)sulfonylpiperazin-1-yl]propan-1-one
CID 19536645

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate (CID 19324343) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate is Cc1c([N+](=O)[O-])cnn1C(C)C(=O)O/N=C(\N)c1cccs1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate?
The InChIKey is QFPJMFKXYREQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S/c1-7-9(17(19)20)6-14-16(7)8(2)12(18)21-15-11(13)10-4-3-5-22-10/h3-6,8H,1-2H3,(H2,13,15).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate has a molecular weight of 323.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 19324343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).