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

C12H15ClN6O3 — CID 19531250

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccnn1C
InChIInChI=1S/C12H15ClN6O3/c1-8-11(13)12(19(21)22)15-18(8)7-10(20)16(2)6-9-4-5-14-17(9)3/h4-5H,6-7H2,1-3H3
InChIKeyDOAXQZQJBIDOPU-UHFFFAOYSA-N
MW326.74 g/mol
LogP1.15
Rot. Bonds5

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

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide (PubChem CID 19531250) 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-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
PubChem CID19531250
Molecular FormulaC12H15ClN6O3
Molecular Weight326.74 g/mol
Exact Mass326.09
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccnn1C
InChIInChI=1S/C12H15ClN6O3/c1-8-11(13)12(19(21)22)15-18(8)7-10(20)16(2)6-9-4-5-14-17(9)3/h4-5H,6-7H2,1-3H3
InChIKeyDOAXQZQJBIDOPU-UHFFFAOYSA-N
XLogP1.15
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 51.15
H-Bond Donors ≤ 50
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
2-(4-bromo-5-methylpyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19531074
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531219
2-chloro-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19619342
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N,2-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19540198
N-methyl-2-(5-methyl-4-nitropyrazol-1-yl)-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19536080
N-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-nitrobenzamide
CID 19458164
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]pyrazole-3-carboxamide
CID 19278434
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methylacetamide
CID 41436730
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 27944743
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylacetamide
CID 19531252
2-(3-methoxy-4-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 19535952

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide (CID 19531250) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N(C)Cc1ccnn1C.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide?
The InChIKey is DOAXQZQJBIDOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN6O3/c1-8-11(13)12(19(21)22)15-18(8)7-10(20)16(2)6-9-4-5-14-17(9)3/h4-5H,6-7H2,1-3H3.
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-N-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide has a molecular weight of 326.74 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 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-methyl-N-[(2-methylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 19531250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).