1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide

C21H19N5O4 — CID 135473444

IUPAC1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c1O
InChIInChI=1S/C21H19N5O4/c1-2-7-16-10-6-11-17(20(16)27)13-22-23-21(28)18-12-19(26(29)30)24-25(18)14-15-8-4-3-5-9-15/h2-6,8-13,27H,1,7,14H2,(H,23,28)/b22-13+
InChIKeyYAUYUFMPMBGFKL-LPYMAVHISA-N
MW405.41 g/mol
LogP3.04
Rot. Bonds8

About 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide

1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide (PubChem CID 135473444) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
PubChem CID135473444
Molecular FormulaC21H19N5O4
Molecular Weight405.41 g/mol
Exact Mass405.14
IUPAC Name1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide
SMILESC=CCc1cccc(/C=N/NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c1O
InChIInChI=1S/C21H19N5O4/c1-2-7-16-10-6-11-17(20(16)27)13-22-23-21(28)18-12-19(26(29)30)24-25(18)14-15-8-4-3-5-9-15/h2-6,8-13,27H,1,7,14H2,(H,23,28)/b22-13+
InChIKeyYAUYUFMPMBGFKL-LPYMAVHISA-N
XLogP3.04
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide (CID 135473444) is 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide is C=CCc1cccc(/C=N/NC(=O)c2cc([N+](=O)[O-])nn2Cc2ccccc2)c1O.
What is the InChIKey of 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide?
The InChIKey is YAUYUFMPMBGFKL-LPYMAVHISA-N. The full InChI is InChI=1S/C21H19N5O4/c1-2-7-16-10-6-11-17(20(16)27)13-22-23-21(28)18-12-19(26(29)30)24-25(18)14-15-8-4-3-5-9-15/h2-6,8-13,27H,1,7,14H2,(H,23,28)/b22-13+.
What are the key properties of 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide?
1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide has a molecular weight of 405.41 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-nitropyrazole-5-carboxamide is sourced from PubChem (CID 135473444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).