1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide

C12H13N5O5 — CID 174496399

IUPAC1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide
SMILESCOc1cc(N)c(-n2cc([N+](=O)[O-])c(C(N)=O)n2)cc1OC
InChIInChI=1S/C12H13N5O5/c1-21-9-3-6(13)7(4-10(9)22-2)16-5-8(17(19)20)11(15-16)12(14)18/h3-5H,13H2,1-2H3,(H2,14,18)
InChIKeyCJFWYKBJLUPEOH-UHFFFAOYSA-N
MW307.27 g/mol
LogP0.48
Rot. Bonds5

About 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide

1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide (PubChem CID 174496399) has the molecular formula C12H13N5O5 and a molecular weight of 307.27 g/mol. Its IUPAC name is 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide
PubChem CID174496399
Molecular FormulaC12H13N5O5
Molecular Weight307.27 g/mol
Exact Mass307.09
IUPAC Name1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide
SMILESCOc1cc(N)c(-n2cc([N+](=O)[O-])c(C(N)=O)n2)cc1OC
InChIInChI=1S/C12H13N5O5/c1-21-9-3-6(13)7(4-10(9)22-2)16-5-8(17(19)20)11(15-16)12(14)18/h3-5H,13H2,1-2H3,(H2,14,18)
InChIKeyCJFWYKBJLUPEOH-UHFFFAOYSA-N
XLogP0.48
TPSA148.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-[5-(2-methoxyphenyl)-2-nitrophenyl]-4-nitropyrazole-3-carboxamide
CID 175087835
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
1-(3-bromophenyl)-4-nitropyrazole-3-carboxamide
CID 138694686
1-(4,5-dimethoxy-2-nitrophenyl)pyrazole
CID 83008145
1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid
CID 83004258
sodium 4-amino-2-methoxy-5-nitrobenzoate
CID 21275767
(2S)-2-(3-carbamoyl-4-nitropyrazol-1-yl)propanoic acid
CID 124744662
1-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethyl]-4-nitropyrazole-3-carboxamide
CID 138695018
nitro 2-amino-4,5-dimethoxybenzoate
CID 174871974
5-amino-1-(4-methyl-2-nitrophenyl)triazole-4-carboxamide
CID 10539377
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
CID 112720386

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide?
The IUPAC name of 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide (CID 174496399) is 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide?
The canonical SMILES for 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide is COc1cc(N)c(-n2cc([N+](=O)[O-])c(C(N)=O)n2)cc1OC.
What is the InChIKey of 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide?
The InChIKey is CJFWYKBJLUPEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O5/c1-21-9-3-6(13)7(4-10(9)22-2)16-5-8(17(19)20)11(15-16)12(14)18/h3-5H,13H2,1-2H3,(H2,14,18).
What are the key properties of 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide?
1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide has a molecular weight of 307.27 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,5-dimethoxyphenyl)-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 174496399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).