1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide

C13H11F3N4O4 — CID 1225278

IUPAC1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N4O4/c1-2-19-11(10(7-17-19)20(22)23)12(21)18-8-3-5-9(6-4-8)24-13(14,15)16/h3-7H,2H2,1H3,(H,18,21)
InChIKeyCMWPQHHQCWWKKV-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.96
Rot. Bonds5

About 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide

1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide (PubChem CID 1225278) has the molecular formula C13H11F3N4O4 and a molecular weight of 344.25 g/mol. Its IUPAC name is 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
PubChem CID1225278
Molecular FormulaC13H11F3N4O4
Molecular Weight344.25 g/mol
Exact Mass344.07
IUPAC Name1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide
SMILESCCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H11F3N4O4/c1-2-19-11(10(7-17-19)20(22)23)12(21)18-8-3-5-9(6-4-8)24-13(14,15)16/h3-7H,2H2,1H3,(H,18,21)
InChIKeyCMWPQHHQCWWKKV-UHFFFAOYSA-N
XLogP2.96
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.96
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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Related Compounds

N-(2-methoxy-5-methylphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 690237
4-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 703060
N-(4-methoxyphenyl)-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 4916214
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-4-nitro-1H-pyrazole-3-carboxamide
CID 5296155
1-methyl-4-(pyridin-4-ylmethylamino)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44439466
3-tert-butyl-N-(2-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 4221704
3-tert-butyl-N-(4-methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-5-carboxamide
CID 5174948
4-chloro-2-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 831843
1H-Pyrazole-5-carboxamide, N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-4-nitro-
CID 832016
1-methyl-4-nitro-N-(3-nitro-5-phenoxyphenyl)pyrazole-3-carboxamide
CID 3115023
N-[3-(4-methoxyphenoxy)-5-nitrophenyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4576185
N-(4-Methoxyphenyl)-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 623858

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide (CID 1225278) is 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide is CCn1ncc([N+](=O)[O-])c1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
The InChIKey is CMWPQHHQCWWKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4O4/c1-2-19-11(10(7-17-19)20(22)23)12(21)18-8-3-5-9(6-4-8)24-13(14,15)16/h3-7H,2H2,1H3,(H,18,21).
What are the key properties of 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide?
1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide has a molecular weight of 344.25 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-nitro-N-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 1225278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).