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

C11H13ClN6O3 — CID 19460595

IUPACN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide
SMILESCN(Cc1c(Cl)cnn1C)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H13ClN6O3/c1-15(6-9-8(12)5-13-16(9)2)11(19)7-17-4-3-10(14-17)18(20)21/h3-5H,6-7H2,1-2H3
InChIKeyDQNGAAYZGAXDAC-UHFFFAOYSA-N
MW312.72 g/mol
LogP0.84
Rot. Bonds5

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

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide (PubChem CID 19460595) has the molecular formula C11H13ClN6O3 and a molecular weight of 312.72 g/mol. Its IUPAC name is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide
PubChem CID19460595
Molecular FormulaC11H13ClN6O3
Molecular Weight312.72 g/mol
Exact Mass312.07
IUPAC NameN-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide
SMILESCN(Cc1c(Cl)cnn1C)C(=O)Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C11H13ClN6O3/c1-15(6-9-8(12)5-13-16(9)2)11(19)7-17-4-3-10(14-17)18(20)21/h3-5H,6-7H2,1-2H3
InChIKeyDQNGAAYZGAXDAC-UHFFFAOYSA-N
XLogP0.84
TPSA99.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.72
LogP ≤ 50.84
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

N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-3-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19460615
N-methyl-2-(3-nitropyrazol-1-yl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 87010994
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylbutanamide
CID 19460723
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19460511
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-N-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19464597
2-(benzotriazol-1-yl)-N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylacetamide
CID 19460563
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-5-nitro-1H-pyrazole-3-carboxamide
CID 135748085
N-(2-hydroxyethyl)-2-(3-nitropyrazol-1-yl)-N-propan-2-ylacetamide
CID 62113767
N-ethyl-N-(3-hydroxypropyl)-2-(3-nitropyrazol-1-yl)acetamide
CID 115771713
methyl 2-[[2-(3-nitropyrazol-1-yl)acetyl]-propylamino]acetate
CID 62112259
1-(3-nitropyrazol-1-yl)pentan-2-one
CID 62041636
2-[butan-2-yl-[2-(3-nitropyrazol-1-yl)acetyl]amino]acetic acid
CID 62112257

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide (CID 19460595) is N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide is CN(Cc1c(Cl)cnn1C)C(=O)Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide?
The InChIKey is DQNGAAYZGAXDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O3/c1-15(6-9-8(12)5-13-16(9)2)11(19)7-17-4-3-10(14-17)18(20)21/h3-5H,6-7H2,1-2H3.
What are the key properties of N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide?
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide has a molecular weight of 312.72 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methyl-2-(3-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19460595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).