[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate

C14H16N6O4 — CID 19294017

IUPAC[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C14H16N6O4/c1-9-10(3-2-4-11(9)15)14(16)18-24-13(21)6-8-19-7-5-12(17-19)20(22)23/h2-5,7H,6,8,15H2,1H3,(H2,16,18)
InChIKeyGJHDGOJFUIZBHB-UHFFFAOYSA-N
MW332.32 g/mol
LogP0.94
Rot. Bonds6

About [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate (PubChem CID 19294017) has the molecular formula C14H16N6O4 and a molecular weight of 332.32 g/mol. Its IUPAC name is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate
PubChem CID19294017
Molecular FormulaC14H16N6O4
Molecular Weight332.32 g/mol
Exact Mass332.12
IUPAC Name[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate
SMILESCc1c(N)cccc1/C(N)=N/OC(=O)CCn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C14H16N6O4/c1-9-10(3-2-4-11(9)15)14(16)18-24-13(21)6-8-19-7-5-12(17-19)20(22)23/h2-5,7H,6,8,15H2,1H3,(H2,16,18)
InChIKeyGJHDGOJFUIZBHB-UHFFFAOYSA-N
XLogP0.94
TPSA151.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(5-methylpyrazol-1-yl)propanoate
CID 19294025
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-(3-nitropyrazol-1-yl)acetate
CID 19291877
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-chloro-3,5-dimethylphenoxy)methyl]pyrazole-3-carboxylate
CID 19294137
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19296066
N-(3-chloro-2-methylphenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565797
1-heptyl-3-nitropyrazole
CID 50999822
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-(5-methyl-3-nitropyrazol-1-yl)propanoate
CID 19324215
N-(5-methyl-2-pyridinyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 843438
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-[(4-bromo-2-chlorophenoxy)methyl]pyrazole-3-carboxylate
CID 19294136
N-(2,6-dichlorophenyl)-3-(3-nitropyrazol-1-yl)propanamide
CID 19565820
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 1-methyl-3-(trifluoromethyl)pyrazole-5-carboxylate
CID 19293902
methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
CID 82969459

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate (CID 19294017) is [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate is Cc1c(N)cccc1/C(N)=N/OC(=O)CCn1ccc([N+](=O)[O-])n1.
What is the InChIKey of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate?
The InChIKey is GJHDGOJFUIZBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O4/c1-9-10(3-2-4-11(9)15)14(16)18-24-13(21)6-8-19-7-5-12(17-19)20(22)23/h2-5,7H,6,8,15H2,1H3,(H2,16,18).
What are the key properties of [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate?
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate has a molecular weight of 332.32 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 3-(3-nitropyrazol-1-yl)propanoate is sourced from PubChem (CID 19294017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).