[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate

C12H13N5O4S — CID 19324215

IUPAC[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)O/N=C(\N)c1cccs1
InChIInChI=1S/C12H13N5O4S/c1-8-7-10(17(19)20)14-16(8)5-4-11(18)21-15-12(13)9-3-2-6-22-9/h2-3,6-7H,4-5H2,1H3,(H2,13,15)
InChIKeyJYCGYYJLKOYLPD-UHFFFAOYSA-N
MW323.33 g/mol
LogP1.42
Rot. Bonds6

About [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate

[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate (PubChem CID 19324215) 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] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
PubChem CID19324215
Molecular FormulaC12H13N5O4S
Molecular Weight323.33 g/mol
Exact Mass323.07
IUPAC Name[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
SMILESCc1cc([N+](=O)[O-])nn1CCC(=O)O/N=C(\N)c1cccs1
InChIInChI=1S/C12H13N5O4S/c1-8-7-10(17(19)20)14-16(8)5-4-11(18)21-15-12(13)9-3-2-6-22-9/h2-3,6-7H,4-5H2,1H3,(H2,13,15)
InChIKeyJYCGYYJLKOYLPD-UHFFFAOYSA-N
XLogP1.42
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 51.42
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-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19296066
[(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19290123
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 2-(5-methyl-4-nitropyrazol-1-yl)propanoate
CID 19324343
3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283152
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate
CID 19294017
3-(5-methyl-3-nitropyrazol-1-yl)-N-[(Z)-pyridin-4-ylmethylideneamino]propanamide
CID 6210816
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4774933
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 1,5-dimethylpyrazole-4-carboxylate
CID 19296300
4-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19583503
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19541940
3-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19541717
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate (CID 19324215) is [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate is Cc1cc([N+](=O)[O-])nn1CCC(=O)O/N=C(\N)c1cccs1.
What is the InChIKey of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
The InChIKey is JYCGYYJLKOYLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O4S/c1-8-7-10(17(19)20)14-16(8)5-4-11(18)21-15-12(13)9-3-2-6-22-9/h2-3,6-7H,4-5H2,1H3,(H2,13,15).
What are the key properties of [(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate has a molecular weight of 323.33 g/mol, XLogP of 1.42, 6 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] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 19324215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).