N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide

C12H9N5O3 — CID 78913751

IUPACN-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2[nH]ncc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O3/c1-7-4-8(2-3-10(7)17(19)20)12(18)15-11-9(5-13)6-14-16-11/h2-4,6H,1H3,(H2,14,15,16,18)
InChIKeyMRRMIIVLIZTPEB-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.75
Rot. Bonds3

About N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide

N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide (PubChem CID 78913751) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide
PubChem CID78913751
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC NameN-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2[nH]ncc2C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9N5O3/c1-7-4-8(2-3-10(7)17(19)20)12(18)15-11-9(5-13)6-14-16-11/h2-4,6H,1H3,(H2,14,15,16,18)
InChIKeyMRRMIIVLIZTPEB-UHFFFAOYSA-N
XLogP1.75
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-cyano-1H-pyrazol-5-yl)-3-methoxy-4-methylbenzamide
CID 78913780
N-(1H-indazol-6-yl)-3-methyl-4-nitrobenzamide
CID 36560800
4-fluoro-N-(4-methyl-1H-pyrazol-5-yl)-3-nitrobenzamide
CID 112691335
4-bromo-N-(4-cyano-1H-pyrazol-5-yl)-2-methylbenzamide
CID 79504305
3-bromo-N-(4-cyano-1H-pyrazol-5-yl)-5-methylbenzamide
CID 104851534
4-bromo-3-chloro-N-(4-cyano-1H-pyrazol-5-yl)benzamide
CID 81296169
N-(4-cyano-1H-pyrazol-5-yl)-4-propan-2-ylbenzamide
CID 78913840
4-chloro-N-(4-cyano-1H-pyrazol-5-yl)-3-fluorobenzamide
CID 107987719
N-(4-cyano-1H-pyrazol-5-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 79503179
3-[(3-methyl-4-nitrobenzoyl)amino]-1H-pyrazole-5-carboxylic acid
CID 64528441
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
N-(4-cyano-1H-pyrazol-5-yl)-3-methylfuran-2-carboxamide
CID 79503844

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide (CID 78913751) is N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2[nH]ncc2C#N)ccc1[N+](=O)[O-].
What is the InChIKey of N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide?
The InChIKey is MRRMIIVLIZTPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-7-4-8(2-3-10(7)17(19)20)12(18)15-11-9(5-13)6-14-16-11/h2-4,6H,1H3,(H2,14,15,16,18).
What are the key properties of N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide?
N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide has a molecular weight of 271.24 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 78913751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).