N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C13H13N5O5 — CID 135644192

IUPACN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)c2cc(C)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O5/c1-7-5-9(16-15-7)13(20)17-14-6-8-3-4-10(19)12(23-2)11(8)18(21)22/h3-6,19H,1-2H3,(H,15,16)(H,17,20)/b14-6+
InChIKeyGZSKOLYLDPKRGS-MKMNVTDBSA-N
MW319.28 g/mol
LogP1.10
Rot. Bonds5

About N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 135644192) has the molecular formula C13H13N5O5 and a molecular weight of 319.28 g/mol. Its IUPAC name is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID135644192
Molecular FormulaC13H13N5O5
Molecular Weight319.28 g/mol
Exact Mass319.09
IUPAC NameN-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCOc1c(O)ccc(/C=N/NC(=O)c2cc(C)[nH]n2)c1[N+](=O)[O-]
InChIInChI=1S/C13H13N5O5/c1-7-5-9(16-15-7)13(20)17-14-6-8-3-4-10(19)12(23-2)11(8)18(21)22/h3-6,19H,1-2H3,(H,15,16)(H,17,20)/b14-6+
InChIKeyGZSKOLYLDPKRGS-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_B(215)', '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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Related Compounds

5-tert-butyl-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 135952608
2-chloro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-4-methylbenzamide
CID 136714380
methyl N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]carbamate
CID 135642261
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 136728469
2-fluoro-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 136713263
2-bromo-N-[(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]benzamide
CID 5221526
5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760769
4-amino-N-[(Z)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 135909224
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5402501
N-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 876788
N-[(E)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 163326149
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 135781772

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 135644192) is N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is COc1c(O)ccc(/C=N/NC(=O)c2cc(C)[nH]n2)c1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is GZSKOLYLDPKRGS-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H13N5O5/c1-7-5-9(16-15-7)13(20)17-14-6-8-3-4-10(19)12(23-2)11(8)18(21)22/h3-6,19H,1-2H3,(H,15,16)(H,17,20)/b14-6+.
What are the key properties of N-[(E)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-(4-hydroxy-3-methoxy-2-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)-(4-hydroxy-3-methoxy-2-nitrophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135644192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).