N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

C14H13ClF2N4O5 — CID 19528260

IUPACN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClF2N4O5/c1-7(20-6-10(21(23)24)13(19-20)25-2)12(22)18-8-3-4-11(9(15)5-8)26-14(16)17/h3-7,14H,1-2H3,(H,18,22)
InChIKeyLYOISPWIMUITTI-UHFFFAOYSA-N
MW390.73 g/mol
LogP3.25
Rot. Bonds7

About N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (PubChem CID 19528260) has the molecular formula C14H13ClF2N4O5 and a molecular weight of 390.73 g/mol. Its IUPAC name is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
PubChem CID19528260
Molecular FormulaC14H13ClF2N4O5
Molecular Weight390.73 g/mol
Exact Mass390.05
IUPAC NameN-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
SMILESCOc1nn(C(C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13ClF2N4O5/c1-7(20-6-10(21(23)24)13(19-20)25-2)12(22)18-8-3-4-11(9(15)5-8)26-14(16)17/h3-7,14H,1-2H3,(H,18,22)
InChIKeyLYOISPWIMUITTI-UHFFFAOYSA-N
XLogP3.25
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 53.25
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-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1,2,4-triazol-1-yl)propanamide
CID 42947731
N-[(3,4-dichlorophenyl)methylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 4113351
N-[3-[2-(3-methoxy-4-nitropyrazol-1-yl)propanoylamino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19528369
N-[1-[4-[2-(4-chloro-2-methylphenoxy)propanoylamino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 3621594
(2R)-N-[(Z)-1-[4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]phenyl]ethylideneamino]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 40738270
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528241
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528129
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528262
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528284
N-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-difluoroacetamide
CID 113218222
N-[2-(difluoromethoxy)-4-fluorophenyl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19533289
2-(3-methoxy-4-nitropyrazol-1-yl)-N-(1-phenylethyl)propanamide
CID 19528180

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The IUPAC name of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide (CID 19528260) is N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide.
What is the SMILES notation for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The canonical SMILES for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is COc1nn(C(C)C(=O)Nc2ccc(OC(F)F)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
The InChIKey is LYOISPWIMUITTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4O5/c1-7(20-6-10(21(23)24)13(19-20)25-2)12(22)18-8-3-4-11(9(15)5-8)26-14(16)17/h3-7,14H,1-2H3,(H,18,22).
What are the key properties of N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide?
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide has a molecular weight of 390.73 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide is sourced from PubChem (CID 19528260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).