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

C13H13N5O5 — CID 135473304

IUPACN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(C)[nH]n2)c1O
InChIInChI=1S/C13H13N5O5/c1-7-3-10(16-15-7)13(20)17-14-6-8-4-9(18(21)22)5-11(23-2)12(8)19/h3-6,19H,1-2H3,(H,15,16)(H,17,20)/b14-6+
InChIKeyZGPIAZWEQZAEIO-MKMNVTDBSA-N
MW319.28 g/mol
LogP1.10
Rot. Bonds5

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

N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 135473304) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID135473304
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(C)[nH]n2)c1O
InChIInChI=1S/C13H13N5O5/c1-7-3-10(16-15-7)13(20)17-14-6-8-4-9(18(21)22)5-11(23-2)12(8)19/h3-6,19H,1-2H3,(H,15,16)(H,17,20)/b14-6+
InChIKeyZGPIAZWEQZAEIO-MKMNVTDBSA-N
XLogP1.10
TPSA142.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.10
H-Bond Donors ≤ 53
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': '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-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 135473304) is N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)c2cc(C)[nH]n2)c1O.
What is the InChIKey of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is ZGPIAZWEQZAEIO-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-7-3-10(16-15-7)13(20)17-14-6-8-4-9(18(21)22)5-11(23-2)12(8)19/h3-6,19H,1-2H3,(H,15,16)(H,17,20)/b14-6+.
What are the key properties of N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 319.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135473304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).