5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide

C12H9F3N4O3 — CID 3070847

IUPAC5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N4O3/c1-6-10(19(21)22)9(18-17-6)11(20)16-8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,20)(H,17,18)
InChIKeyBRNOMAVJQZGRNV-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.90
Rot. Bonds3

About 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide

5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide (PubChem CID 3070847) has the molecular formula C12H9F3N4O3 and a molecular weight of 314.22 g/mol. Its IUPAC name is 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
PubChem CID3070847
Molecular FormulaC12H9F3N4O3
Molecular Weight314.22 g/mol
Exact Mass314.06
IUPAC Name5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]
InChIInChI=1S/C12H9F3N4O3/c1-6-10(19(21)22)9(18-17-6)11(20)16-8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,20)(H,17,18)
InChIKeyBRNOMAVJQZGRNV-UHFFFAOYSA-N
XLogP2.90
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide (CID 3070847) is 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2cccc(C(F)(F)F)c2)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is BRNOMAVJQZGRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4O3/c1-6-10(19(21)22)9(18-17-6)11(20)16-8-4-2-3-7(5-8)12(13,14)15/h2-5H,1H3,(H,16,20)(H,17,18).
What are the key properties of 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide?
5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 314.22 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-nitro-N-[3-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 3070847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).