1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

C19H15F3N4O4 — CID 90488352

IUPAC1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15F3N4O4/c1-25-17(30-16-8-3-2-7-15(16)26(28)29)10-14(24-25)18(27)23-11-12-5-4-6-13(9-12)19(20,21)22/h2-10H,11H2,1H3,(H,23,27)
InChIKeyWAZOZXXCNPDEIJ-UHFFFAOYSA-N
MW420.35 g/mol
LogP4.07
Rot. Bonds6

About 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide

1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (PubChem CID 90488352) has the molecular formula C19H15F3N4O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
PubChem CID90488352
Molecular FormulaC19H15F3N4O4
Molecular Weight420.35 g/mol
Exact Mass420.10
IUPAC Name1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15F3N4O4/c1-25-17(30-16-8-3-2-7-15(16)26(28)29)10-14(24-25)18(27)23-11-12-5-4-6-13(9-12)19(20,21)22/h2-10H,11H2,1H3,(H,23,27)
InChIKeyWAZOZXXCNPDEIJ-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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

1,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide
CID 35763919
N-cyclopropyl-1-methyl-5-(2-nitrophenoxy)pyrazole-3-carboxamide
CID 91633508
4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
3-(2-nitrophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 73424015
5-amino-1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 115330327
(2R)-2-(4-nitropyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 95989737
2-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 159159618
4-methylsulfanyl-3-nitro-N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887134
5-[(2-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-2-carboxamide
CID 19346795
1-methyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrazole-4-carboxylic acid
CID 29095638
1-methyl-3-(1-methylpyrrol-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 42759501
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide (CID 90488352) is 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is Cn1nc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
The InChIKey is WAZOZXXCNPDEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O4/c1-25-17(30-16-8-3-2-7-15(16)26(28)29)10-14(24-25)18(27)23-11-12-5-4-6-13(9-12)19(20,21)22/h2-10H,11H2,1H3,(H,23,27).
What are the key properties of 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide?
1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide has a molecular weight of 420.35 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-nitrophenoxy)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 90488352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).