N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide

C12H12ClN5O3 — CID 104820422

IUPACN-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c1-6-10(7(2)17(3)16-6)12(19)15-11-8(18(20)21)4-5-9(13)14-11/h4-5H,1-3H3,(H,14,15,19)
InChIKeyOQAPWNNEKCMWOE-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.25
Rot. Bonds3

About N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 104820422) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID104820422
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC NameN-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCc1nn(C)c(C)c1C(=O)Nc1nc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c1-6-10(7(2)17(3)16-6)12(19)15-11-8(18(20)21)4-5-9(13)14-11/h4-5H,1-3H3,(H,14,15,19)
InChIKeyOQAPWNNEKCMWOE-UHFFFAOYSA-N
XLogP2.25
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(6-chloro-3-nitro-2-pyridinyl)-1,5-dimethylpyrrole-2-carboxamide
CID 104820470
N-(6-chloro-3-nitro-2-pyridinyl)-3,5-dimethylbenzamide
CID 115576070
2-chloro-N-(6-chloro-3-nitro-2-pyridinyl)-6-fluorobenzamide
CID 104820349
N-(6-chloro-3-nitro-2-pyridinyl)-2,5-dimethylbenzamide
CID 104820207
N-(6-chloro-3-nitro-2-pyridinyl)-4-hydroxybenzamide
CID 104820312
N-(6-chloro-3-nitro-2-pyridinyl)pyrazine-2-carboxamide
CID 104820251
N-(6-chloro-3-nitro-2-pyridinyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 104820409
N-(6-chloro-3-nitro-2-pyridinyl)-3-methylpyridine-2-carboxamide
CID 104820263
N-(6-chloro-3-nitro-2-pyridinyl)-6-oxo-1H-pyrazine-3-carboxamide
CID 104820299
N-(6-chloro-3-nitro-2-pyridinyl)but-2-ynamide
CID 107996143
N-(6-chloro-3-nitro-2-pyridinyl)-2-iodobenzamide
CID 104820266
N-(6-chloro-3-nitro-2-pyridinyl)-2-fluorobenzamide
CID 115576061

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 104820422) is N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide is Cc1nn(C)c(C)c1C(=O)Nc1nc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is OQAPWNNEKCMWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-6-10(7(2)17(3)16-6)12(19)15-11-8(18(20)21)4-5-9(13)14-11/h4-5H,1-3H3,(H,14,15,19).
What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 309.71 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-nitro-2-pyridinyl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 104820422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).