1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C11H11F3N6O3 — CID 4771056

IUPAC1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H11F3N6O3/c1-18-8(4-9(17-18)11(12,13)14)10(21)15-2-3-19-6-7(5-16-19)20(22)23/h4-6H,2-3H2,1H3,(H,15,21)
InChIKeyMHKLPWCFPBBVLC-UHFFFAOYSA-N
MW332.24 g/mol
LogP0.97
Rot. Bonds5

About 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4771056) has the molecular formula C11H11F3N6O3 and a molecular weight of 332.24 g/mol. Its IUPAC name is 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4771056
Molecular FormulaC11H11F3N6O3
Molecular Weight332.24 g/mol
Exact Mass332.08
IUPAC Name1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)cc1C(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C11H11F3N6O3/c1-18-8(4-9(17-18)11(12,13)14)10(21)15-2-3-19-6-7(5-16-19)20(22)23/h4-6H,2-3H2,1H3,(H,15,21)
InChIKeyMHKLPWCFPBBVLC-UHFFFAOYSA-N
XLogP0.97
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 50.97
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4771056) is 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)cc1C(=O)NCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MHKLPWCFPBBVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N6O3/c1-18-8(4-9(17-18)11(12,13)14)10(21)15-2-3-19-6-7(5-16-19)20(22)23/h4-6H,2-3H2,1H3,(H,15,21).
What are the key properties of 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 332.24 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-(4-nitropyrazol-1-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4771056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).