2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide

C12H13F3N6O3 — CID 17022863

IUPAC2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)C(C)n1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C12H13F3N6O3/c1-5-9(10(19-18-5)12(13,14)15)17-11(22)7(3)20-6(2)8(4-16-20)21(23)24/h4,7H,1-3H3,(H,17,22)(H,18,19)
InChIKeyUBJDEDRGJFBBPZ-UHFFFAOYSA-N
MW346.27 g/mol
LogP2.35
Rot. Bonds4

About 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide

2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide (PubChem CID 17022863) has the molecular formula C12H13F3N6O3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide.

Molecular Properties

Compound Name2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide
PubChem CID17022863
Molecular FormulaC12H13F3N6O3
Molecular Weight346.27 g/mol
Exact Mass346.10
IUPAC Name2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)C(C)n1ncc([N+](=O)[O-])c1C
InChIInChI=1S/C12H13F3N6O3/c1-5-9(10(19-18-5)12(13,14)15)17-11(22)7(3)20-6(2)8(4-16-20)21(23)24/h4,7H,1-3H3,(H,17,22)(H,18,19)
InChIKeyUBJDEDRGJFBBPZ-UHFFFAOYSA-N
XLogP2.35
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
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 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide?
The IUPAC name of 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide (CID 17022863) is 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide.
What is the SMILES notation for 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide?
The canonical SMILES for 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide is Cc1[nH]nc(C(F)(F)F)c1NC(=O)C(C)n1ncc([N+](=O)[O-])c1C.
What is the InChIKey of 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide?
The InChIKey is UBJDEDRGJFBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N6O3/c1-5-9(10(19-18-5)12(13,14)15)17-11(22)7(3)20-6(2)8(4-16-20)21(23)24/h4,7H,1-3H3,(H,17,22)(H,18,19).
What are the key properties of 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide?
2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide has a molecular weight of 346.27 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-4-nitropyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide is sourced from PubChem (CID 17022863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).