1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide

C17H10F4N4O4 — CID 19273935

IUPAC1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)cc(F)c1F)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H10F4N4O4/c18-9-7-10(19)15(21)16(14(9)20)22-17(26)11-5-6-24(23-11)8-29-13-4-2-1-3-12(13)25(27)28/h1-7H,8H2,(H,22,26)
InChIKeyIOLPUOTYBZIIKA-UHFFFAOYSA-N
MW410.28 g/mol
LogP3.64
Rot. Bonds6

About 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide

1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide (PubChem CID 19273935) has the molecular formula C17H10F4N4O4 and a molecular weight of 410.28 g/mol. Its IUPAC name is 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
PubChem CID19273935
Molecular FormulaC17H10F4N4O4
Molecular Weight410.28 g/mol
Exact Mass410.06
IUPAC Name1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1c(F)c(F)cc(F)c1F)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H10F4N4O4/c18-9-7-10(19)15(21)16(14(9)20)22-17(26)11-5-6-24(23-11)8-29-13-4-2-1-3-12(13)25(27)28/h1-7H,8H2,(H,22,26)
InChIKeyIOLPUOTYBZIIKA-UHFFFAOYSA-N
XLogP3.64
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(2,4-difluorophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19279998
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19273946
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274016
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19392669

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide (CID 19273935) is 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide is O=C(Nc1c(F)c(F)cc(F)c1F)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide?
The InChIKey is IOLPUOTYBZIIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F4N4O4/c18-9-7-10(19)15(21)16(14(9)20)22-17(26)11-5-6-24(23-11)8-29-13-4-2-1-3-12(13)25(27)28/h1-7H,8H2,(H,22,26).
What are the key properties of 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide?
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide has a molecular weight of 410.28 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19273935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).