2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide

C12H15ClN6O3 — CID 19529447

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
SMILESCCn1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)n1
InChIInChI=1S/C12H15ClN6O3/c1-3-17-5-4-9(15-17)6-14-10(20)7-18-8(2)11(13)12(16-18)19(21)22/h4-5H,3,6-7H2,1-2H3,(H,14,20)
InChIKeyJQFUQRCILTZZNB-UHFFFAOYSA-N
MW326.74 g/mol
LogP1.29
Rot. Bonds6

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide (PubChem CID 19529447) has the molecular formula C12H15ClN6O3 and a molecular weight of 326.74 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
PubChem CID19529447
Molecular FormulaC12H15ClN6O3
Molecular Weight326.74 g/mol
Exact Mass326.09
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
SMILESCCn1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)n1
InChIInChI=1S/C12H15ClN6O3/c1-3-17-5-4-9(15-17)6-14-10(20)7-18-8(2)11(13)12(16-18)19(21)22/h4-5H,3,6-7H2,1-2H3,(H,14,20)
InChIKeyJQFUQRCILTZZNB-UHFFFAOYSA-N
XLogP1.29
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531246
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19529503
3-(4-bromo-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]propanamide
CID 19567881
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 993821
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073
4-chloro-N-[(1-ethylpyrazol-3-yl)methyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803693
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 749103
N-[(1-ethylpyrazol-3-yl)methyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519237
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[3-(4-chloropyrazol-1-yl)propyl]acetamide
CID 19529471
N-[(1-ethylpyrazol-3-yl)methyl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539198
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531252
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[(1-ethylpyrazol-3-yl)methyl]acetamide
CID 19530318

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide (CID 19529447) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide is CCn1ccc(CNC(=O)Cn2nc([N+](=O)[O-])c(Cl)c2C)n1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide?
The InChIKey is JQFUQRCILTZZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O3/c1-3-17-5-4-9(15-17)6-14-10(20)7-18-8(2)11(13)12(16-18)19(21)22/h4-5H,3,6-7H2,1-2H3,(H,14,20).
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide has a molecular weight of 326.74 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 19529447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).