1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide

C13H11F3N4O4 — CID 1225353

IUPAC1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N4O4/c1-7-10(20(22)23)11(19(2)18-7)12(21)17-8-3-5-9(6-4-8)24-13(14,15)16/h3-6H,1-2H3,(H,17,21)
InChIKeyFEWLUAMDALALCA-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.79
Rot. Bonds4

About 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide

1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide (PubChem CID 1225353) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
PubChem CID1225353
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Name1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11F3N4O4/c1-7-10(20(22)23)11(19(2)18-7)12(21)17-8-3-5-9(6-4-8)24-13(14,15)16/h3-6H,1-2H3,(H,17,21)
InChIKeyFEWLUAMDALALCA-UHFFFAOYSA-N
XLogP2.79
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide (CID 1225353) is 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccc(OC(F)(F)F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
The InChIKey is FEWLUAMDALALCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4/c1-7-10(20(22)23)11(19(2)18-7)12(21)17-8-3-5-9(6-4-8)24-13(14,15)16/h3-6H,1-2H3,(H,17,21).
What are the key properties of 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide has a molecular weight of 344.25 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 1225353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).