N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

C13H12ClN5O5 — CID 19562450

IUPACN-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN5O5/c1-8(6-17-7-10(5-15-17)18(21)22)13(20)16-11-3-2-9(14)4-12(11)19(23)24/h2-5,7-8H,6H2,1H3,(H,16,20)
InChIKeyKJSWFHHTGAXNFG-UHFFFAOYSA-N
MW353.72 g/mol
LogP2.63
Rot. Bonds6

About N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide

N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (PubChem CID 19562450) has the molecular formula C13H12ClN5O5 and a molecular weight of 353.72 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
PubChem CID19562450
Molecular FormulaC13H12ClN5O5
Molecular Weight353.72 g/mol
Exact Mass353.05
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
SMILESCC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN5O5/c1-8(6-17-7-10(5-15-17)18(21)22)13(20)16-11-3-2-9(14)4-12(11)19(23)24/h2-5,7-8H,6H2,1H3,(H,16,20)
InChIKeyKJSWFHHTGAXNFG-UHFFFAOYSA-N
XLogP2.63
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 52.63
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

N-(2-benzoyl-4-chlorophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562420
N-(2-hydroxy-4-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19564203
2-methyl-N-(4-nitrophenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 19562392
N-(4-chloro-2-nitrophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538442
3-(4-bromopyrazol-1-yl)-2-methyl-N-(4-methyl-2-nitrophenyl)propanamide
CID 19564609
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)-2-methylpropanamide
CID 19584563
N,1-dimethyl-4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]pyrazole-3-carboxamide
CID 19564157
4-[[2-methyl-3-(4-nitropyrazol-1-yl)propanoyl]amino]butanoyl chloride
CID 19562474
2-(4-chloro-5-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide
CID 19533646
3-chloro-N-(2,4-dinitrophenyl)-2-methylpropanamide
CID 62727735
N-(4-chloro-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522139
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide (CID 19562450) is N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is CC(Cn1cc([N+](=O)[O-])cn1)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
The InChIKey is KJSWFHHTGAXNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O5/c1-8(6-17-7-10(5-15-17)18(21)22)13(20)16-11-3-2-9(14)4-12(11)19(23)24/h2-5,7-8H,6H2,1H3,(H,16,20).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide?
N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide has a molecular weight of 353.72 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-methyl-3-(4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19562450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).