N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C12H12ClN5O3 — CID 1225832

IUPACN-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)cn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c1-7-12(18(20)21)8(2)17(16-7)6-11(19)15-10-4-3-9(13)5-14-10/h3-5H,6H2,1-2H3,(H,14,15,19)
InChIKeyWVYVUDBLFBLFJK-UHFFFAOYSA-N
MW309.71 g/mol
LogP2.10
Rot. Bonds4

About N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 1225832) has the molecular formula C12H12ClN5O3 and a molecular weight of 309.71 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID1225832
Molecular FormulaC12H12ClN5O3
Molecular Weight309.71 g/mol
Exact Mass309.06
IUPAC NameN-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(Cl)cn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H12ClN5O3/c1-7-12(18(20)21)8(2)17(16-7)6-11(19)15-10-4-3-9(13)5-14-10/h3-5H,6H2,1-2H3,(H,14,15,19)
InChIKeyWVYVUDBLFBLFJK-UHFFFAOYSA-N
XLogP2.10
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.71
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(6-methylpyridin-2-yl)-2-(4-nitro-1H-pyrazol-1-yl)propanamide
CID 4916122
N-(5-chloro-2-pyridinyl)-4-nitro-1H-pyrazole-3-carboxamide
CID 841670
N-(2-chloropyridin-3-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 1099824
N-(5-chloro-2-pyridinyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259262
2-(3-nitro-1H-pyrazol-1-yl)-N-2-pyridinylacetamide
CID 1508272
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(pyridin-2-yl)butanamide
CID 1511624
N-(2-chloropyridin-3-yl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 4988265
N-(2-chloropyridin-3-yl)-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 4988277
2-{3-nitro-1H-pyrazol-1-yl}-N-(4-methyl-2-pyridinyl)acetamide
CID 708196
4-chloro-N-(5-chloro-2-pyridinyl)-1-methyl-1H-pyrazole-5-carboxamide
CID 725806
3-(5-methyl-3-nitropyrazol-1-yl)-N-(5-methylpyridin-2-yl)propanamide
CID 843498
N-(5-chloro-2-pyridinyl)-2-ethyl-3-pyrazolecarboxamide
CID 1084322

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 1225832) is N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(Cl)cn2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is WVYVUDBLFBLFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3/c1-7-12(18(20)21)8(2)17(16-7)6-11(19)15-10-4-3-9(13)5-14-10/h3-5H,6H2,1-2H3,(H,14,15,19).
What are the key properties of N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 309.71 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 1225832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).