N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C14H13ClF2N4O4 — CID 5301151

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClF2N4O4/c1-8-13(21(23)24)9(2)20(19-8)7-12(22)18-10-3-5-11(6-4-10)25-14(15,16)17/h3-6H,7H2,1-2H3,(H,18,22)
InChIKeySXIRPJPAWPBQPB-UHFFFAOYSA-N
MW374.73 g/mol
LogP3.21
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 5301151) has the molecular formula C14H13ClF2N4O4 and a molecular weight of 374.73 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID5301151
Molecular FormulaC14H13ClF2N4O4
Molecular Weight374.73 g/mol
Exact Mass374.06
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCc1nn(CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H13ClF2N4O4/c1-8-13(21(23)24)9(2)20(19-8)7-12(22)18-10-3-5-11(6-4-10)25-14(15,16)17/h3-6H,7H2,1-2H3,(H,18,22)
InChIKeySXIRPJPAWPBQPB-UHFFFAOYSA-N
XLogP3.21
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.73
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 5301151) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is Cc1nn(CC(=O)Nc2ccc(OC(F)(F)Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is SXIRPJPAWPBQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N4O4/c1-8-13(21(23)24)9(2)20(19-8)7-12(22)18-10-3-5-11(6-4-10)25-14(15,16)17/h3-6H,7H2,1-2H3,(H,18,22).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 374.73 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 5301151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).