N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C12H11N5O4 — CID 135521412

IUPACN-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)n[nH]1
InChIInChI=1S/C12H11N5O4/c1-7-5-9(15-14-7)12(19)16-13-6-8-3-2-4-10(11(8)18)17(20)21/h2-6,18H,1H3,(H,14,15)(H,16,19)/b13-6+
InChIKeyVMTPHNGYTUPSMF-AWNIVKPZSA-N
MW289.25 g/mol
LogP1.10
Rot. Bonds4

About N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 135521412) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID135521412
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC NameN-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)n[nH]1
InChIInChI=1S/C12H11N5O4/c1-7-5-9(15-14-7)12(19)16-13-6-8-3-2-4-10(11(8)18)17(20)21/h2-6,18H,1H3,(H,14,15)(H,16,19)/b13-6+
InChIKeyVMTPHNGYTUPSMF-AWNIVKPZSA-N
XLogP1.10
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 135521412) is N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2cccc([N+](=O)[O-])c2O)n[nH]1.
What is the InChIKey of N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is VMTPHNGYTUPSMF-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-7-5-9(15-14-7)12(19)16-13-6-8-3-2-4-10(11(8)18)17(20)21/h2-6,18H,1H3,(H,14,15)(H,16,19)/b13-6+.
What are the key properties of N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 289.25 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135521412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).