2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide

C15H18ClN5O3 — CID 47049422

IUPAC2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESCc1nn(CC(=O)NCCNc2ccccc2[N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C15H18ClN5O3/c1-10-15(16)11(2)20(19-10)9-14(22)18-8-7-17-12-5-3-4-6-13(12)21(23)24/h3-6,17H,7-9H2,1-2H3,(H,18,22)
InChIKeyLMICYUSRCXDTJE-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.29
Rot. Bonds7

About 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide (PubChem CID 47049422) has the molecular formula C15H18ClN5O3 and a molecular weight of 351.79 g/mol. Its IUPAC name is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
PubChem CID47049422
Molecular FormulaC15H18ClN5O3
Molecular Weight351.79 g/mol
Exact Mass351.11
IUPAC Name2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
SMILESCc1nn(CC(=O)NCCNc2ccccc2[N+](=O)[O-])c(C)c1Cl
InChIInChI=1S/C15H18ClN5O3/c1-10-15(16)11(2)20(19-10)9-14(22)18-8-7-17-12-5-3-4-6-13(12)21(23)24/h3-6,17H,7-9H2,1-2H3,(H,18,22)
InChIKeyLMICYUSRCXDTJE-UHFFFAOYSA-N
XLogP2.29
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278857
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(2-nitroanilino)ethyl]benzamide
CID 41275585
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
CID 46634740
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19515769
N-[2-(2-nitroanilino)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9278830
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 19525102
3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
methyl N-[2-(2-nitroanilino)ethyl]carbamate
CID 23551562
N-(2-aminoethyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide;hydrochloride
CID 119384557
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521341
N-(2-acetylphenyl)-2-(4-chloro-3,5-dimethylpyrazol-1-yl)acetamide
CID 60546437
N-(2-chlorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 7277807

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The IUPAC name of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide (CID 47049422) is 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The canonical SMILES for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide is Cc1nn(CC(=O)NCCNc2ccccc2[N+](=O)[O-])c(C)c1Cl.
What is the InChIKey of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
The InChIKey is LMICYUSRCXDTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O3/c1-10-15(16)11(2)20(19-10)9-14(22)18-8-7-17-12-5-3-4-6-13(12)21(23)24/h3-6,17H,7-9H2,1-2H3,(H,18,22).
What are the key properties of 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide?
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide has a molecular weight of 351.79 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[2-(2-nitroanilino)ethyl]acetamide is sourced from PubChem (CID 47049422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).