N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

C13H12ClN5O5 — CID 19538750

IUPACN-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN5O5/c1-7-5-12(19(23)24)16-17(7)8(2)13(20)15-10-4-3-9(14)6-11(10)18(21)22/h3-6,8H,1-2H3,(H,15,20)
InChIKeyXZKLEPAELNJMAF-UHFFFAOYSA-N
MW353.72 g/mol
LogP2.86
Rot. Bonds5

About N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide

N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (PubChem CID 19538750) has the molecular formula C13H12ClN5O5 and a molecular weight of 353.72 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
PubChem CID19538750
Molecular FormulaC13H12ClN5O5
Molecular Weight353.72 g/mol
Exact Mass353.05
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
SMILESCc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12ClN5O5/c1-7-5-12(19(23)24)16-17(7)8(2)13(20)15-10-4-3-9(14)6-11(10)18(21)22/h3-6,8H,1-2H3,(H,15,20)
InChIKeyXZKLEPAELNJMAF-UHFFFAOYSA-N
XLogP2.86
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 52.86
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-methylpyrazol-1-yl)-N-(4-chloro-2-nitrophenyl)propanamide
CID 19533646
N-(2,6-dimethylphenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538729
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538891
N-(4-chloro-2-nitrophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538442
2-(5-methyl-3-nitropyrazol-1-yl)-N-(2,3,5,6-tetrafluorophenyl)propanamide
CID 19538689
2-(5-methyl-3-nitropyrazol-1-yl)propanehydrazide
CID 17024630
2-(5-methyl-3-nitropyrazol-1-yl)-N-(2-phenylsulfanylphenyl)propanamide
CID 19538711
2-(5-methyl-3-nitropyrazol-1-yl)-N-(1-methylpyrazol-3-yl)propanamide
CID 19538908
4-[2-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]benzoic acid
CID 19585185
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538951
N-ethyl-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538960
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538873

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide (CID 19538750) is N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide is Cc1cc([N+](=O)[O-])nn1C(C)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
The InChIKey is XZKLEPAELNJMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O5/c1-7-5-12(19(23)24)16-17(7)8(2)13(20)15-10-4-3-9(14)6-11(10)18(21)22/h3-6,8H,1-2H3,(H,15,20).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide?
N-(4-chloro-2-nitrophenyl)-2-(5-methyl-3-nitropyrazol-1-yl)propanamide has a molecular weight of 353.72 g/mol, XLogP of 2.86, 5 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-(5-methyl-3-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19538750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).