3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide

C12H13N5O3 — CID 62681392

IUPAC3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H13N5O3/c1-6-11(7(2)16-15-6)14-12(18)8-3-4-10(17(19)20)9(13)5-8/h3-5H,13H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyZWPWYENSGCFJIR-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.77
Rot. Bonds3

About 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide

3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide (PubChem CID 62681392) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
PubChem CID62681392
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H13N5O3/c1-6-11(7(2)16-15-6)14-12(18)8-3-4-10(17(19)20)9(13)5-8/h3-5H,13H2,1-2H3,(H,14,18)(H,15,16)
InChIKeyZWPWYENSGCFJIR-UHFFFAOYSA-N
XLogP1.77
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluoro-2-nitrobenzamide
CID 60877333
3,4-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 43399198
4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
CID 43546422
3-amino-N-(2-methylphenyl)-4-nitrobenzamide
CID 62682473
3-amino-N-(2-fluoro-4-methylphenyl)-4-nitrobenzamide
CID 62682826
3-amino-N-(4-methyl-2-pyridinyl)-4-nitrobenzamide
CID 62682844
3-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-nitrobenzamide
CID 78995321
3-amino-N-(4-fluorophenyl)-4-nitrobenzamide
CID 62681564
N-(3,5-dimethyl-1H-pyrazol-4-yl)naphthalene-2-carboxamide
CID 43399081
3-amino-4-nitro-N-pyridin-4-ylbenzamide
CID 62681915
3-amino-N-(3-methyl-4-pyridinyl)-4-nitrobenzamide
CID 63670887
2-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-nitrobenzamide
CID 115930924

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide?
The IUPAC name of 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide (CID 62681392) is 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide?
The canonical SMILES for 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide is Cc1n[nH]c(C)c1NC(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide?
The InChIKey is ZWPWYENSGCFJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-6-11(7(2)16-15-6)14-12(18)8-3-4-10(17(19)20)9(13)5-8/h3-5H,13H2,1-2H3,(H,14,18)(H,15,16).
What are the key properties of 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide?
3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide has a molecular weight of 275.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-nitrobenzamide is sourced from PubChem (CID 62681392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).