[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate

C13H12ClN5O4 — CID 19298047

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate
SMILESN/C(=N\OC(=O)CCn1cc(Cl)cn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClN5O4/c14-10-7-16-18(8-10)6-5-12(20)23-17-13(15)9-1-3-11(4-2-9)19(21)22/h1-4,7-8H,5-6H2,(H2,15,17)
InChIKeyDFCZRLVVCJIUJH-UHFFFAOYSA-N
MW337.72 g/mol
LogP1.70
Rot. Bonds6

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate (PubChem CID 19298047) has the molecular formula C13H12ClN5O4 and a molecular weight of 337.72 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate
PubChem CID19298047
Molecular FormulaC13H12ClN5O4
Molecular Weight337.72 g/mol
Exact Mass337.06
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate
SMILESN/C(=N\OC(=O)CCn1cc(Cl)cn1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H12ClN5O4/c14-10-7-16-18(8-10)6-5-12(20)23-17-13(15)9-1-3-11(4-2-9)19(21)22/h1-4,7-8H,5-6H2,(H2,15,17)
InChIKeyDFCZRLVVCJIUJH-UHFFFAOYSA-N
XLogP1.70
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.72
LogP ≤ 51.70
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

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
[[amino-(4-chlorophenyl)methylidene]amino] 2-(4-nitrophenoxy)acetate
CID 2204314
[[amino-(4-nitrophenyl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 2961086
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-(3-methylpyrazol-1-yl)acetate
CID 19294276
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide
CID 19539686
methyl 3-(4-chloropyrazol-1-yl)propanoate
CID 7017157
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
CID 19582257
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205
3-(4-chloropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19542063
3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19539639

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate (CID 19298047) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate is N/C(=N\OC(=O)CCn1cc(Cl)cn1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate?
The InChIKey is DFCZRLVVCJIUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O4/c14-10-7-16-18(8-10)6-5-12(20)23-17-13(15)9-1-3-11(4-2-9)19(21)22/h1-4,7-8H,5-6H2,(H2,15,17).
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate has a molecular weight of 337.72 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate is sourced from PubChem (CID 19298047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).