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

C15H17N5O4 — CID 19290123

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)O/N=C(\N)c1ccccc1
InChIInChI=1S/C15H17N5O4/c1-10(9-19-11(2)8-13(17-19)20(22)23)15(21)24-18-14(16)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H2,16,18)
InChIKeyRRGKLTUDWCYTFU-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.60
Rot. Bonds6

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

[(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate (PubChem CID 19290123) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate
PubChem CID19290123
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate
SMILESCc1cc([N+](=O)[O-])nn1CC(C)C(=O)O/N=C(\N)c1ccccc1
InChIInChI=1S/C15H17N5O4/c1-10(9-19-11(2)8-13(17-19)20(22)23)15(21)24-18-14(16)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H2,16,18)
InChIKeyRRGKLTUDWCYTFU-UHFFFAOYSA-N
XLogP1.60
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.60
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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Related Compounds

2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283212
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19324215
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
CID 51391159
ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19568376
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4774933
2-methyl-N-(4-methyl-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566686
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]propanamide
CID 124763019
(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
ethyl 2-(5-methyl-3-nitropyrazol-1-yl)acetate
CID 771926

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate (CID 19290123) is [(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate is Cc1cc([N+](=O)[O-])nn1CC(C)C(=O)O/N=C(\N)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
The InChIKey is RRGKLTUDWCYTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c1-10(9-19-11(2)8-13(17-19)20(22)23)15(21)24-18-14(16)12-6-4-3-5-7-12/h3-8,10H,9H2,1-2H3,(H2,16,18).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate?
[(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate has a molecular weight of 331.33 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 19290123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).