N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide

C13H13N5O4 — CID 910159

IUPACN-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1cccc(C=NNC(=O)c2nn(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O4/c1-17-8-11(18(20)21)12(16-17)13(19)15-14-7-9-4-3-5-10(6-9)22-2/h3-8H,1-2H3,(H,15,19)
InChIKeyXGPFMGLLKKUSES-UHFFFAOYSA-N
MW303.28 g/mol
LogP1.10
Rot. Bonds5

About N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide

N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (PubChem CID 910159) has the molecular formula C13H13N5O4 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
PubChem CID910159
Molecular FormulaC13H13N5O4
Molecular Weight303.28 g/mol
Exact Mass303.10
IUPAC NameN-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
SMILESCOc1cccc(C=NNC(=O)c2nn(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H13N5O4/c1-17-8-11(18(20)21)12(16-17)13(19)15-14-7-9-4-3-5-10(6-9)22-2/h3-8H,1-2H3,(H,15,19)
InChIKeyXGPFMGLLKKUSES-UHFFFAOYSA-N
XLogP1.10
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

1-methyl-4-nitro-N-[(Z)-[3-(thietan-3-yloxy)phenyl]methylideneamino]pyrazole-3-carboxamide
CID 5434339
1-methyl-4-nitro-N-[(E)-pyridin-4-ylmethylideneamino]pyrazole-3-carboxamide
CID 6873023
1-methyl-4-nitro-N-(pyridin-4-ylmethylideneamino)pyrazole-3-carboxamide
CID 903030
N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6082995
4-bromo-1-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]pyrazole-3-carboxamide
CID 5499600
N-[(3-methoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 931984
3-N,5-N-bis[(3-methoxyphenyl)methylideneamino]-2,6-dimethylpyridine-3,5-dicarboxamide
CID 4860648
N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 136712161
N-[(3-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 761649
N-[(3-methoxyphenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3989885
1,3-bis[(Z)-(3-methoxyphenyl)methylideneamino]urea
CID 5414266
4-methoxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403791

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide (CID 910159) is N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is COc1cccc(C=NNC(=O)c2nn(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
The InChIKey is XGPFMGLLKKUSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O4/c1-17-8-11(18(20)21)12(16-17)13(19)15-14-7-9-4-3-5-10(6-9)22-2/h3-8H,1-2H3,(H,15,19).
What are the key properties of N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide?
N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide has a molecular weight of 303.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 910159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).