[(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate

C13H13N5O4 — CID 19289925

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate
SMILESCCn1cc([N+](=O)[O-])c(C(=O)O/N=C(\N)c2ccccc2)n1
InChIInChI=1S/C13H13N5O4/c1-2-17-8-10(18(20)21)11(15-17)13(19)22-16-12(14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,16)
InChIKeyDMDPXYXVUDSMQS-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.29
Rot. Bonds5

About [(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate

[(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate (PubChem CID 19289925) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate
PubChem CID19289925
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate
SMILESCCn1cc([N+](=O)[O-])c(C(=O)O/N=C(\N)c2ccccc2)n1
InChIInChI=1S/C13H13N5O4/c1-2-17-8-10(18(20)21)11(15-17)13(19)22-16-12(14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,16)
InChIKeyDMDPXYXVUDSMQS-UHFFFAOYSA-N
XLogP1.29
TPSA125.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.29
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(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate
CID 19290173
[(Z)-[amino(phenyl)methylidene]amino] 4-methyl-3-nitrobenzoate
CID 19289947
1-ethyl-N,N-dimethyl-4-nitropyrazole-3-carboxamide
CID 163336271
[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 2-ethylpyrazole-3-carboxylate
CID 19294205
[(E)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 4-chloro-1-ethylpyrazole-3-carboxylate
CID 51425409
1-ethyl-4-nitro-N-pyridin-2-ylpyrazole-3-carboxamide
CID 832033
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
methyl 1-(chloromethyl)-4-nitropyrazole-3-carboxylate
CID 50896714
N-(1-benzylpyrazol-3-yl)-1-ethyl-4-nitropyrazole-3-carboxamide
CID 843698
ethyl 1-(2,2-difluoroethyl)-4-nitropyrazole-3-carboxylate
CID 122170828
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
methyl 4-nitro-1-(2-oxopropyl)pyrazole-3-carboxylate
CID 171665699

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate (CID 19289925) is [(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate is CCn1cc([N+](=O)[O-])c(C(=O)O/N=C(\N)c2ccccc2)n1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate?
The InChIKey is DMDPXYXVUDSMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-2-17-8-10(18(20)21)11(15-17)13(19)22-16-12(14)9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,14,16).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate?
[(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate has a molecular weight of 303.28 g/mol, XLogP of 1.29, 5 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] 1-ethyl-4-nitropyrazole-3-carboxylate is sourced from PubChem (CID 19289925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).