N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide

C19H15F3N4O4 — CID 151960543

IUPACN-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
SMILESCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3N4O4/c1-2-25-17(11-16(24-25)12-3-7-14(8-4-12)26(28)29)23-18(27)13-5-9-15(10-6-13)30-19(20,21)22/h3-11H,2H2,1H3,(H,23,27)
InChIKeyTYOHRLIWSOFZOY-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.63
Rot. Bonds6

About N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide

N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 151960543) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
PubChem CID151960543
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC NameN-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
SMILESCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H15F3N4O4/c1-2-25-17(11-16(24-25)12-3-7-14(8-4-12)26(28)29)23-18(27)13-5-9-15(10-6-13)30-19(20,21)22/h3-11H,2H2,1H3,(H,23,27)
InChIKeyTYOHRLIWSOFZOY-UHFFFAOYSA-N
XLogP4.63
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.63
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-[1-[(3,5-difluoro-4-methoxyphenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560290
2-[4-(dimethylamino)phenyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-3-yl]acetamide
CID 118560399
N-[1-(4-fluorobenzyl)-3-methyl-1H-pyrazol-5-yl]-3-methoxybenzamide
CID 1509647
4-methoxy-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]benzamide
CID 2352142
N-[1-[[4-(difluoromethoxy)phenyl]methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560394
N-[2-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 135753063
N-[1-(3-fluorophenyl)-3-methyl-1H-pyrazol-5-yl]-4-methoxybenzamide
CID 1507263
1-(4-methoxybenzoyl)-3-methyl-N-phenyl-1H-pyrazol-5-amine
CID 867969
N'-(2-{3-nitro-5-methyl-1H-pyrazol-1-yl}-1-methylethylidene)-4-methoxybenzohydrazide
CID 9616045
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 11647509
N-(1,3-diphenyl-1H-pyrazol-5-yl)-4-methoxybenzamide
CID 11667813
N-(1-(2-fluorophenyl)-3-phenyl-1H-pyrazol-5-yl)-4-methoxybenzamide
CID 24981327

Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide (CID 151960543) is N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide is CCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is TYOHRLIWSOFZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c1-2-25-17(11-16(24-25)12-3-7-14(8-4-12)26(28)29)23-18(27)13-5-9-15(10-6-13)30-19(20,21)22/h3-11H,2H2,1H3,(H,23,27).
What are the key properties of N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?
N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 420.35 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-3-(4-nitrophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 151960543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).