[(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate

C18H15N5O5 — CID 19290173

IUPAC[(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate
SMILESN/C(=N\OC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1)c1ccccc1
InChIInChI=1S/C18H15N5O5/c19-17(13-6-2-1-3-7-13)21-28-18(24)14-10-11-22(20-14)12-27-16-9-5-4-8-15(16)23(25)26/h1-11H,12H2,(H2,19,21)
InChIKeyARZWMYUHCPHYOG-UHFFFAOYSA-N
MW381.35 g/mol
LogP2.31
Rot. Bonds7

About [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate

[(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate (PubChem CID 19290173) has the molecular formula C18H15N5O5 and a molecular weight of 381.35 g/mol. Its IUPAC name is [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Name[(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate
PubChem CID19290173
Molecular FormulaC18H15N5O5
Molecular Weight381.35 g/mol
Exact Mass381.11
IUPAC Name[(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate
SMILESN/C(=N\OC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1)c1ccccc1
InChIInChI=1S/C18H15N5O5/c19-17(13-6-2-1-3-7-13)21-28-18(24)14-10-11-22(20-14)12-27-16-9-5-4-8-15(16)23(25)26/h1-11H,12H2,(H2,19,21)
InChIKeyARZWMYUHCPHYOG-UHFFFAOYSA-N
XLogP2.31
TPSA134.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
[(Z)-[amino-[4-(2-amino-2-oxoethoxy)phenyl]methylidene]amino] 1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxylate
CID 19298429
[(Z)-[amino(phenyl)methylidene]amino] 1-ethyl-4-nitropyrazole-3-carboxylate
CID 19289925
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19273956
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133
N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 17023112
N-[(1-ethylpyrazol-3-yl)methyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274122
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
N-(1-benzyl-4-chloropyrazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274093

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate?
The IUPAC name of [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate (CID 19290173) is [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate.
What is the SMILES notation for [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate?
The canonical SMILES for [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate is N/C(=N\OC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1)c1ccccc1.
What is the InChIKey of [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate?
The InChIKey is ARZWMYUHCPHYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5/c19-17(13-6-2-1-3-7-13)21-28-18(24)14-10-11-22(20-14)12-27-16-9-5-4-8-15(16)23(25)26/h1-11H,12H2,(H2,19,21).
What are the key properties of [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate?
[(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate has a molecular weight of 381.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino(phenyl)methylidene]amino] 1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 19290173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).