N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

C14H11F2N7O4 — CID 19265825

IUPACN-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C14H11F2N7O4/c15-13(16)27-11-4-2-1-3-9(11)18-12(24)10-5-6-21(19-10)8-22-7-17-14(20-22)23(25)26/h1-7,13H,8H2,(H,18,24)
InChIKeyGEVCSMQWMIDFET-UHFFFAOYSA-N
MW379.28 g/mol
LogP1.74
Rot. Bonds7

About N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide

N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 19265825) has the molecular formula C14H11F2N7O4 and a molecular weight of 379.28 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID19265825
Molecular FormulaC14H11F2N7O4
Molecular Weight379.28 g/mol
Exact Mass379.08
IUPAC NameN-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccccc1OC(F)F)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C14H11F2N7O4/c15-13(16)27-11-4-2-1-3-9(11)18-12(24)10-5-6-21(19-10)8-22-7-17-14(20-22)23(25)26/h1-7,13H,8H2,(H,18,24)
InChIKeyGEVCSMQWMIDFET-UHFFFAOYSA-N
XLogP1.74
TPSA130.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3-[3-[[2-(difluoromethoxy)phenyl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506596
1-[(2,6-dichlorophenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19269950
N-(3-methoxyphenyl)-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265731
1-[(4-bromophenoxy)methyl]-N-[2-(difluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19272389
methyl 1-ethyl-4-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-3-carboxylate
CID 19271569
ethyl 4,5-dimethyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265766
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271566
methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265791
N-[2-(difluoromethoxy)phenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803152
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265769
N-[1-(1-ethylpyrazol-3-yl)ethyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19271611
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide (CID 19265825) is N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1ccccc1OC(F)F)c1ccn(Cn2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is GEVCSMQWMIDFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N7O4/c15-13(16)27-11-4-2-1-3-9(11)18-12(24)10-5-6-21(19-10)8-22-7-17-14(20-22)23(25)26/h1-7,13H,8H2,(H,18,24).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide?
N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 379.28 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19265825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).