[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate

C10H15N5O4 — CID 19590534

IUPAC[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\N)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H15N5O4/c1-4-9(16)19-13-8(11)5-14-7(3)10(15(17)18)6(2)12-14/h4-5H2,1-3H3,(H2,11,13)
InChIKeyKWGGBLXZPSUPAC-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.63
Rot. Bonds5

About [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate

[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate (PubChem CID 19590534) has the molecular formula C10H15N5O4 and a molecular weight of 269.26 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate
PubChem CID19590534
Molecular FormulaC10H15N5O4
Molecular Weight269.26 g/mol
Exact Mass269.11
IUPAC Name[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate
SMILESCCC(=O)O/N=C(\N)Cn1nc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C10H15N5O4/c1-4-9(16)19-13-8(11)5-14-7(3)10(15(17)18)6(2)12-14/h4-5H2,1-3H3,(H2,11,13)
InChIKeyKWGGBLXZPSUPAC-UHFFFAOYSA-N
XLogP0.63
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate?
The IUPAC name of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate (CID 19590534) is [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate.
What is the SMILES notation for [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate?
The canonical SMILES for [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate is CCC(=O)O/N=C(\N)Cn1nc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate?
The InChIKey is KWGGBLXZPSUPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O4/c1-4-9(16)19-13-8(11)5-14-7(3)10(15(17)18)6(2)12-14/h4-5H2,1-3H3,(H2,11,13).
What are the key properties of [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate?
[(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate has a molecular weight of 269.26 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[1-amino-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethylidene]amino] propanoate is sourced from PubChem (CID 19590534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).