N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

C18H12ClF3N4O4 — CID 17023128

IUPACN-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H12ClF3N4O4/c19-12-4-5-14(16(9-12)26(28)29)23-17(27)15-6-7-25(24-15)10-30-13-3-1-2-11(8-13)18(20,21)22/h1-9H,10H2,(H,23,27)
InChIKeyXNEZIYQDVYZOOZ-UHFFFAOYSA-N
MW440.77 g/mol
LogP4.75
Rot. Bonds6

About N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide

N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (PubChem CID 17023128) has the molecular formula C18H12ClF3N4O4 and a molecular weight of 440.77 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
PubChem CID17023128
Molecular FormulaC18H12ClF3N4O4
Molecular Weight440.77 g/mol
Exact Mass440.05
IUPAC NameN-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccn(COc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H12ClF3N4O4/c19-12-4-5-14(16(9-12)26(28)29)23-17(27)15-6-7-25(24-15)10-30-13-3-1-2-11(8-13)18(20,21)22/h1-9H,10H2,(H,23,27)
InChIKeyXNEZIYQDVYZOOZ-UHFFFAOYSA-N
XLogP4.75
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.77
LogP ≤ 54.75
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-cyanophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265544
N-(2,3-dimethylphenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265372
N-quinolin-8-yl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 35326841
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19270157
N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271269
N-(5-bromoquinolin-8-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265389
N-(4-ethoxy-2-nitrophenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269304
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265585
N-(2-methylpropyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265450
N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19286588
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19265537
N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19285184

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide (CID 17023128) is N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is O=C(Nc1ccc(Cl)cc1[N+](=O)[O-])c1ccn(COc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
The InChIKey is XNEZIYQDVYZOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4O4/c19-12-4-5-14(16(9-12)26(28)29)23-17(27)15-6-7-25(24-15)10-30-13-3-1-2-11(8-13)18(20,21)22/h1-9H,10H2,(H,23,27).
What are the key properties of N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide?
N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide has a molecular weight of 440.77 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 17023128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).