[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate

C14H13N5O4 — CID 19582257

IUPAC[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H13N5O4/c1-18-9-10(8-16-18)2-7-13(20)23-17-14(15)11-3-5-12(6-4-11)19(21)22/h2-9H,1H3,(H2,15,17)/b7-2+
InChIKeyPHRLFJUGJFKNOG-FARCUNLSSA-N
MW315.29 g/mol
LogP1.21
Rot. Bonds5

About [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate (PubChem CID 19582257) has the molecular formula C14H13N5O4 and a molecular weight of 315.29 g/mol. Its IUPAC name is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
PubChem CID19582257
Molecular FormulaC14H13N5O4
Molecular Weight315.29 g/mol
Exact Mass315.10
IUPAC Name[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate
SMILESCn1cc(/C=C/C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C14H13N5O4/c1-18-9-10(8-16-18)2-7-13(20)23-17-14(15)11-3-5-12(6-4-11)19(21)22/h2-9H,1H3,(H2,15,17)/b7-2+
InChIKeyPHRLFJUGJFKNOG-FARCUNLSSA-N
XLogP1.21
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.21
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': 'Michael_acceptor_1', '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-(4-nitrophenyl)methylidene]amino] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 19294239
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-nitropyrazol-1-yl)propanoate
CID 19298006
[[amino-(4-nitrophenyl)methylidene]amino] hydrogen carbonate
CID 91326336
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] (E)-3-(1-ethylpyrazol-4-yl)prop-2-enoate
CID 19295870
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-(4-chloropyrazol-1-yl)propanoate
CID 19298047
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] butanoate
CID 19298176
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
1-methyl-N'-(4-nitrobenzoyl)pyrazole-4-carbohydrazide
CID 9036481
(E)-N-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 96567120
[[amino-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 1-methyl-5-(trifluoromethyl)pyrazole-3-carboxylate
CID 19298016

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate (CID 19582257) is [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate is Cn1cc(/C=C/C(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
The InChIKey is PHRLFJUGJFKNOG-FARCUNLSSA-N. The full InChI is InChI=1S/C14H13N5O4/c1-18-9-10(8-16-18)2-7-13(20)23-17-14(15)11-3-5-12(6-4-11)19(21)22/h2-9H,1H3,(H2,15,17)/b7-2+.
What are the key properties of [(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate?
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate has a molecular weight of 315.29 g/mol, XLogP of 1.21, 5 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] (E)-3-(1-methylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 19582257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).